1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate

C205H221F11N50O28 — CID 157482432

IUPAC1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate
SMILESCCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)C(F)C3)c(F)c2)n1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)OC)n4)C(F)C3)c(F)c2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3c(F)cc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCC(N3CC(F)(c4ccccc4)C3)CC2)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H30N6O2.C27H26F3N5O4.C27H30F2N8O2.C25H28F2N8O3.C25H27FN6O5.C25H27FN6O4.C25H26FN5O5.C23H27FN6O3/c29-17-16-28(34-18-24(25(30)35)26(33-34)32-27(36)21-6-7-21)14-12-23(13-15-28)31-22-10-8-20(9-11-22)19-4-2-1-3-5-19;1-39-23(36)12-21-19(26(32)38)14-35(33-21)27(7-9-31)8-10-34(15-22(27)29)13-18-20(28)11-17(25(37)24(18)30)16-5-3-2-4-6-16;1-2-36-11-7-22(33-36)18-5-6-19(21(28)13-18)14-35-12-9-27(8-10-30,23(29)16-35)37-15-20(24(31)38)25(34-37)32-26(39)17-3-4-17;1-3-34-10-6-20(31-34)16-4-5-17(19(26)12-16)13-33-11-8-25(7-9-28,21(27)15-33)35-14-18(22(29)36)23(32-35)30-24(37)38-2;1-15-3-6-20(37-15)17-5-4-16(11-19(17)33)12-31-10-8-25(7-9-27,21(26)14-31)32-13-18(22(28)34)23(30-32)29-24(35)36-2;1-16-3-8-20(36-16)18-6-4-17(5-7-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-19(22(28)33)23(30-32)29-24(34)35-2;1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17;1-33-21(32)27-20-18(19(26)31)13-30(28-20)22(11-12-25)9-7-17(8-10-22)29-14-23(24,15-29)16-5-3-2-4-6-16/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);2-6,11,14,22,37H,7-8,10,12-13,15H2,1H3,(H2,32,38);5-7,11,13,15,17,23H,2-4,8-9,12,14,16H2,1H3,(H2,31,38)(H,32,34,39);4-6,10,12,14,21H,3,7-8,11,13,15H2,1-2H3,(H2,29,36)(H,30,32,37);3-6,11,13,21,33H,7-8,10,12,14H2,1-2H3,(H2,28,34)(H,29,30,35);3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,28,33)(H,29,30,34);2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34);2-6,13,17H,7-11,14-15H2,1H3,(H2,26,31)(H,27,28,32)
InChIKeyBWHSNVBJQDTPJK-UHFFFAOYSA-N
MW4042.32 g/mol
LogP26.38
Rot. Bonds61

About 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate

1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate (PubChem CID 157482432) has the molecular formula C205H221F11N50O28 and a molecular weight of 4042.32 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate
PubChem CID157482432
Molecular FormulaC205H221F11N50O28
Molecular Weight4042.32 g/mol
Exact Mass4039.72
IUPAC Name1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate
SMILESCCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)C(F)C3)c(F)c2)n1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)OC)n4)C(F)C3)c(F)c2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3c(F)cc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCC(N3CC(F)(c4ccccc4)C3)CC2)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H30N6O2.C27H26F3N5O4.C27H30F2N8O2.C25H28F2N8O3.C25H27FN6O5.C25H27FN6O4.C25H26FN5O5.C23H27FN6O3/c29-17-16-28(34-18-24(25(30)35)26(33-34)32-27(36)21-6-7-21)14-12-23(13-15-28)31-22-10-8-20(9-11-22)19-4-2-1-3-5-19;1-39-23(36)12-21-19(26(32)38)14-35(33-21)27(7-9-31)8-10-34(15-22(27)29)13-18-20(28)11-17(25(37)24(18)30)16-5-3-2-4-6-16;1-2-36-11-7-22(33-36)18-5-6-19(21(28)13-18)14-35-12-9-27(8-10-30,23(29)16-35)37-15-20(24(31)38)25(34-37)32-26(39)17-3-4-17;1-3-34-10-6-20(31-34)16-4-5-17(19(26)12-16)13-33-11-8-25(7-9-28,21(27)15-33)35-14-18(22(29)36)23(32-35)30-24(37)38-2;1-15-3-6-20(37-15)17-5-4-16(11-19(17)33)12-31-10-8-25(7-9-27,21(26)14-31)32-13-18(22(28)34)23(30-32)29-24(35)36-2;1-16-3-8-20(36-16)18-6-4-17(5-7-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-19(22(28)33)23(30-32)29-24(34)35-2;1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17;1-33-21(32)27-20-18(19(26)31)13-30(28-20)22(11-12-25)9-7-17(8-10-22)29-14-23(24,15-29)16-5-3-2-4-6-16/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);2-6,11,14,22,37H,7-8,10,12-13,15H2,1H3,(H2,32,38);5-7,11,13,15,17,23H,2-4,8-9,12,14,16H2,1H3,(H2,31,38)(H,32,34,39);4-6,10,12,14,21H,3,7-8,11,13,15H2,1-2H3,(H2,29,36)(H,30,32,37);3-6,11,13,21,33H,7-8,10,12,14H2,1-2H3,(H2,28,34)(H,29,30,35);3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,28,33)(H,29,30,34);2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34);2-6,13,17H,7-11,14-15H2,1H3,(H2,26,31)(H,27,28,32)
InChIKeyBWHSNVBJQDTPJK-UHFFFAOYSA-N
XLogP26.38
TPSA1112.18 Ų
H-Bond Donors18
H-Bond Acceptors64
Rotatable Bonds61
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004042.32
LogP ≤ 526.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1064

Analyze 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate (CID 157482432) is 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate is CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)C(F)C3)c(F)c2)n1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)OC)n4)C(F)C3)c(F)c2)n1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3c(F)cc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCC(N3CC(F)(c4ccccc4)C3)CC2)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(Nc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?
The InChIKey is BWHSNVBJQDTPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C27H26F3N5O4.C27H30F2N8O2.C25H28F2N8O3.C25H27FN6O5.C25H27FN6O4.C25H26FN5O5.C23H27FN6O3/c29-17-16-28(34-18-24(25(30)35)26(33-34)32-27(36)21-6-7-21)14-12-23(13-15-28)31-22-10-8-20(9-11-22)19-4-2-1-3-5-19;1-39-23(36)12-21-19(26(32)38)14-35(33-21)27(7-9-31)8-10-34(15-22(27)29)13-18-20(28)11-17(25(37)24(18)30)16-5-3-2-4-6-16;1-2-36-11-7-22(33-36)18-5-6-19(21(28)13-18)14-35-12-9-27(8-10-30,23(29)16-35)37-15-20(24(31)38)25(34-37)32-26(39)17-3-4-17;1-3-34-10-6-20(31-34)16-4-5-17(19(26)12-16)13-33-11-8-25(7-9-28,21(27)15-33)35-14-18(22(29)36)23(32-35)30-24(37)38-2;1-15-3-6-20(37-15)17-5-4-16(11-19(17)33)12-31-10-8-25(7-9-27,21(26)14-31)32-13-18(22(28)34)23(30-32)29-24(35)36-2;1-16-3-8-20(36-16)18-6-4-17(5-7-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-19(22(28)33)23(30-32)29-24(34)35-2;1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17;1-33-21(32)27-20-18(19(26)31)13-30(28-20)22(11-12-25)9-7-17(8-10-22)29-14-23(24,15-29)16-5-3-2-4-6-16/h1-5,8-11,18,21,23,31H,6-7,12-16H2,(H2,30,35)(H,32,33,36);2-6,11,14,22,37H,7-8,10,12-13,15H2,1H3,(H2,32,38);5-7,11,13,15,17,23H,2-4,8-9,12,14,16H2,1H3,(H2,31,38)(H,32,34,39);4-6,10,12,14,21H,3,7-8,11,13,15H2,1-2H3,(H2,29,36)(H,30,32,37);3-6,11,13,21,33H,7-8,10,12,14H2,1-2H3,(H2,28,34)(H,29,30,35);3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,28,33)(H,29,30,34);2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34);2-6,13,17H,7-11,14-15H2,1H3,(H2,26,31)(H,27,28,32).
What are the key properties of 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate?
1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate has a molecular weight of 4042.32 g/mol, XLogP of 26.38, 61 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[3-hydroxy-4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 157482432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).