5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C186H168Cl7F14N39O30S8 — CID 167562520

IUPAC5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)C1=C(C2CCN(c3ccc(C(=O)O)o3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3nc(C)cc(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3ncc(C4(O)CC(C(=O)O)C4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3nccc(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(C(=O)O)s3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(CC(=O)O)c(C)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(CC(=O)O)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
InChIInChI=1S/C30H29ClF2N6O5S.2C27H25ClF2N6O4S.2C26H23ClF2N6O4S.C26H23ClF2N4O5S.C24H20ClF2N5O4S2/c1-2-44-28(42)20-23(37-25(26-34-7-10-45-26)38-24(20)18-3-4-19(32)22(33)21(18)31)15-5-8-39(9-6-15)29-35-13-17(14-36-29)30(43)11-16(12-30)27(40)41;1-13-15(11-18(37)38)12-32-27(33-13)36-8-5-14(6-9-36)22-19(26(39)40-2)23(16-3-4-17(29)21(30)20(16)28)35-24(34-22)25-31-7-10-41-25;1-3-40-26(39)18-21(14-6-9-36(10-7-14)27-32-13(2)12-17(33-27)25(37)38)34-23(24-31-8-11-41-24)35-22(18)15-4-5-16(29)20(30)19(15)28;1-39-25(38)18-21(14-4-7-35(8-5-14)26-31-11-13(12-32-26)10-17(36)37)33-23(24-30-6-9-40-24)34-22(18)15-2-3-16(28)20(29)19(15)27;1-2-39-25(38)17-20(13-6-10-35(11-7-13)26-31-8-5-16(32-26)24(36)37)33-22(23-30-9-12-40-23)34-21(17)14-3-4-15(28)19(29)18(14)27;1-2-37-26(36)18-21(13-7-10-33(11-8-13)17-6-5-16(38-17)25(34)35)31-23(24-30-9-12-39-24)32-22(18)14-3-4-15(28)20(29)19(14)27;1-36-23(35)15-18(11-4-7-32(8-5-11)24-29-10-14(38-24)22(33)34)30-20(21-28-6-9-37-21)31-19(15)12-2-3-13(26)17(27)16(12)25/h3-4,7,10,13-16,24,43H,2,5-6,8-9,11-12H2,1H3,(H,37,38)(H,40,41);3-4,7,10,12,14,23H,5-6,8-9,11H2,1-2H3,(H,34,35)(H,37,38);4-5,8,11-12,14,22H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38);2-3,6,9,11-12,14,22H,4-5,7-8,10H2,1H3,(H,33,34)(H,36,37);3-5,8-9,12-13,21H,2,6-7,10-11H2,1H3,(H,33,34)(H,36,37);3-6,9,12-13,22H,2,7-8,10-11H2,1H3,(H,31,32)(H,34,35);2-3,6,9-11,19H,4-5,7-8H2,1H3,(H,30,31)(H,33,34)
InChIKeyDVSMUDFMWXCGFQ-UHFFFAOYSA-N
MW4200.31 g/mol
LogP31.47
Rot. Bonds49

About 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 167562520) has the molecular formula C186H168Cl7F14N39O30S8 and a molecular weight of 4200.31 g/mol. Its IUPAC name is 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID167562520
Molecular FormulaC186H168Cl7F14N39O30S8
Molecular Weight4200.31 g/mol
Exact Mass4193.82
IUPAC Name5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)C1=C(C2CCN(c3ccc(C(=O)O)o3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3nc(C)cc(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3ncc(C4(O)CC(C(=O)O)C4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3nccc(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(C(=O)O)s3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(CC(=O)O)c(C)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(CC(=O)O)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
InChIInChI=1S/C30H29ClF2N6O5S.2C27H25ClF2N6O4S.2C26H23ClF2N6O4S.C26H23ClF2N4O5S.C24H20ClF2N5O4S2/c1-2-44-28(42)20-23(37-25(26-34-7-10-45-26)38-24(20)18-3-4-19(32)22(33)21(18)31)15-5-8-39(9-6-15)29-35-13-17(14-36-29)30(43)11-16(12-30)27(40)41;1-13-15(11-18(37)38)12-32-27(33-13)36-8-5-14(6-9-36)22-19(26(39)40-2)23(16-3-4-17(29)21(30)20(16)28)35-24(34-22)25-31-7-10-41-25;1-3-40-26(39)18-21(14-6-9-36(10-7-14)27-32-13(2)12-17(33-27)25(37)38)34-23(24-31-8-11-41-24)35-22(18)15-4-5-16(29)20(30)19(15)28;1-39-25(38)18-21(14-4-7-35(8-5-14)26-31-11-13(12-32-26)10-17(36)37)33-23(24-30-6-9-40-24)34-22(18)15-2-3-16(28)20(29)19(15)27;1-2-39-25(38)17-20(13-6-10-35(11-7-13)26-31-8-5-16(32-26)24(36)37)33-22(23-30-9-12-40-23)34-21(17)14-3-4-15(28)19(29)18(14)27;1-2-37-26(36)18-21(13-7-10-33(11-8-13)17-6-5-16(38-17)25(34)35)31-23(24-30-9-12-39-24)32-22(18)14-3-4-15(28)20(29)19(14)27;1-36-23(35)15-18(11-4-7-32(8-5-11)24-29-10-14(38-24)22(33)34)30-20(21-28-6-9-37-21)31-19(15)12-2-3-13(26)17(27)16(12)25/h3-4,7,10,13-16,24,43H,2,5-6,8-9,11-12H2,1H3,(H,37,38)(H,40,41);3-4,7,10,12,14,23H,5-6,8-9,11H2,1-2H3,(H,34,35)(H,37,38);4-5,8,11-12,14,22H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38);2-3,6,9,11-12,14,22H,4-5,7-8,10H2,1H3,(H,33,34)(H,36,37);3-5,8-9,12-13,21H,2,6-7,10-11H2,1H3,(H,33,34)(H,36,37);3-6,9,12-13,22H,2,7-8,10-11H2,1H3,(H,31,32)(H,34,35);2-3,6,9-11,19H,4-5,7-8H2,1H3,(H,30,31)(H,33,34)
InChIKeyDVSMUDFMWXCGFQ-UHFFFAOYSA-N
XLogP31.47
TPSA904.00 Ų
H-Bond Donors15
H-Bond Acceptors70
Rotatable Bonds49
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004200.31
LogP ≤ 531.47
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1070

Analyze 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 167562520) is 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CCOC(=O)C1=C(C2CCN(c3ccc(C(=O)O)o3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3nc(C)cc(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3ncc(C4(O)CC(C(=O)O)C4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.CCOC(=O)C1=C(C2CCN(c3nccc(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(C(=O)O)s3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(CC(=O)O)c(C)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.COC(=O)C1=C(C2CCN(c3ncc(CC(=O)O)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.
What is the InChIKey of 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DVSMUDFMWXCGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N6O5S.2C27H25ClF2N6O4S.2C26H23ClF2N6O4S.C26H23ClF2N4O5S.C24H20ClF2N5O4S2/c1-2-44-28(42)20-23(37-25(26-34-7-10-45-26)38-24(20)18-3-4-19(32)22(33)21(18)31)15-5-8-39(9-6-15)29-35-13-17(14-36-29)30(43)11-16(12-30)27(40)41;1-13-15(11-18(37)38)12-32-27(33-13)36-8-5-14(6-9-36)22-19(26(39)40-2)23(16-3-4-17(29)21(30)20(16)28)35-24(34-22)25-31-7-10-41-25;1-3-40-26(39)18-21(14-6-9-36(10-7-14)27-32-13(2)12-17(33-27)25(37)38)34-23(24-31-8-11-41-24)35-22(18)15-4-5-16(29)20(30)19(15)28;1-39-25(38)18-21(14-4-7-35(8-5-14)26-31-11-13(12-32-26)10-17(36)37)33-23(24-30-6-9-40-24)34-22(18)15-2-3-16(28)20(29)19(15)27;1-2-39-25(38)17-20(13-6-10-35(11-7-13)26-31-8-5-16(32-26)24(36)37)33-22(23-30-9-12-40-23)34-21(17)14-3-4-15(28)19(29)18(14)27;1-2-37-26(36)18-21(13-7-10-33(11-8-13)17-6-5-16(38-17)25(34)35)31-23(24-30-9-12-39-24)32-22(18)14-3-4-15(28)20(29)19(14)27;1-36-23(35)15-18(11-4-7-32(8-5-11)24-29-10-14(38-24)22(33)34)30-20(21-28-6-9-37-21)31-19(15)12-2-3-13(26)17(27)16(12)25/h3-4,7,10,13-16,24,43H,2,5-6,8-9,11-12H2,1H3,(H,37,38)(H,40,41);3-4,7,10,12,14,23H,5-6,8-9,11H2,1-2H3,(H,34,35)(H,37,38);4-5,8,11-12,14,22H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38);2-3,6,9,11-12,14,22H,4-5,7-8,10H2,1H3,(H,33,34)(H,36,37);3-5,8-9,12-13,21H,2,6-7,10-11H2,1H3,(H,33,34)(H,36,37);3-6,9,12-13,22H,2,7-8,10-11H2,1H3,(H,31,32)(H,34,35);2-3,6,9-11,19H,4-5,7-8H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 4200.31 g/mol, XLogP of 31.47, 49 rotatable bonds, 15 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]furan-2-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid;3-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-3-hydroxycyclobutane-1-carboxylic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-4-methylpyrimidin-5-yl]acetic acid;2-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidin-5-yl]acetic acid;2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167562520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).