1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate

C208H233F9N46O23 — CID 158041095

IUPAC1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate
SMILESC#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccccc4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3=CCCC3)cc2)CC1F
InChIInChI=1S/C28H32FN5O2.C27H27F2N5O4.C27H29N5O3.C26H31FN6O4.C26H31FN6O3.C25H29F2N7O3.C25H29FN6O2.C24H25FN6O2/c29-26-18-33(16-19-5-7-21(8-6-19)20-3-1-2-4-20)14-12-28(26,11-13-30)34-17-23(27(31)36)24(32-34)15-25(35)22-9-10-22;1-38-23(35)13-21-20(26(31)37)15-34(32-21)27(9-11-30)10-12-33(16-22(27)28)14-18-7-8-19(25(36)24(18)29)17-5-3-2-4-6-17;1-35-25(33)17-24-23(26(29)34)18-32(31-24)27(15-16-28)13-11-22(12-14-27)30-21-9-7-20(8-10-21)19-5-3-2-4-6-19;1-37-25(36)30-24-20(23(29)35)15-33(31-24)26(9-11-28)10-12-32(16-22(26)27)14-17-7-8-19(21(34)13-17)18-5-3-2-4-6-18;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16;1-16(2)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-20(22(28)33)23(30-32)29-24(34)19-7-8-19;1-2-16-3-5-17(6-4-16)13-30-12-10-24(9-11-26,20(25)15-30)31-14-19(21(27)32)22(29-31)28-23(33)18-7-8-18/h3,5-8,17,22,26H,1-2,4,9-12,14-16,18H2,(H2,31,36);2-8,15,22,36H,9-10,12-14,16H2,1H3,(H2,31,37);2-10,18,22,30H,11-15,17H2,1H3,(H2,29,34);5,7-8,13,15,22,34H,2-4,6,9-10,12,14,16H2,1H3,(H2,29,35)(H,30,31,36);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36);3-6,14,19,21H,1,7-10,12-13,15H2,2H3,(H2,28,33)(H,29,30,34);1,3-6,14,18,20H,7-10,12-13,15H2,(H2,27,32)(H,28,29,33)
InChIKeyFIIZNHFBQGXAMV-UHFFFAOYSA-N
MW3916.43 g/mol
LogP27.55
Rot. Bonds61

About 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate

1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate (PubChem CID 158041095) has the molecular formula C208H233F9N46O23 and a molecular weight of 3916.43 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate
PubChem CID158041095
Molecular FormulaC208H233F9N46O23
Molecular Weight3916.43 g/mol
Exact Mass3913.83
IUPAC Name1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate
SMILESC#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccccc4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3=CCCC3)cc2)CC1F
InChIInChI=1S/C28H32FN5O2.C27H27F2N5O4.C27H29N5O3.C26H31FN6O4.C26H31FN6O3.C25H29F2N7O3.C25H29FN6O2.C24H25FN6O2/c29-26-18-33(16-19-5-7-21(8-6-19)20-3-1-2-4-20)14-12-28(26,11-13-30)34-17-23(27(31)36)24(32-34)15-25(35)22-9-10-22;1-38-23(35)13-21-20(26(31)37)15-34(32-21)27(9-11-30)10-12-33(16-22(27)28)14-18-7-8-19(25(36)24(18)29)17-5-3-2-4-6-17;1-35-25(33)17-24-23(26(29)34)18-32(31-24)27(15-16-28)13-11-22(12-14-27)30-21-9-7-20(8-10-21)19-5-3-2-4-6-19;1-37-25(36)30-24-20(23(29)35)15-33(31-24)26(9-11-28)10-12-32(16-22(26)27)14-17-7-8-19(21(34)13-17)18-5-3-2-4-6-18;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16;1-16(2)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-20(22(28)33)23(30-32)29-24(34)19-7-8-19;1-2-16-3-5-17(6-4-16)13-30-12-10-24(9-11-26,20(25)15-30)31-14-19(21(27)32)22(29-31)28-23(33)18-7-8-18/h3,5-8,17,22,26H,1-2,4,9-12,14-16,18H2,(H2,31,36);2-8,15,22,36H,9-10,12-14,16H2,1H3,(H2,31,37);2-10,18,22,30H,11-15,17H2,1H3,(H2,29,34);5,7-8,13,15,22,34H,2-4,6,9-10,12,14,16H2,1H3,(H2,29,35)(H,30,31,36);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36);3-6,14,19,21H,1,7-10,12-13,15H2,2H3,(H2,28,33)(H,29,30,34);1,3-6,14,18,20H,7-10,12-13,15H2,(H2,27,32)(H,28,29,33)
InChIKeyFIIZNHFBQGXAMV-UHFFFAOYSA-N
XLogP27.55
TPSA1008.52 Ų
H-Bond Donors16
H-Bond Acceptors56
Rotatable Bonds61
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003916.43
LogP ≤ 527.55
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1056

Analyze 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate (CID 158041095) is 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate is C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccccc4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3=CCCC3)cc2)CC1F.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?
The InChIKey is FIIZNHFBQGXAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2.C27H27F2N5O4.C27H29N5O3.C26H31FN6O4.C26H31FN6O3.C25H29F2N7O3.C25H29FN6O2.C24H25FN6O2/c29-26-18-33(16-19-5-7-21(8-6-19)20-3-1-2-4-20)14-12-28(26,11-13-30)34-17-23(27(31)36)24(32-34)15-25(35)22-9-10-22;1-38-23(35)13-21-20(26(31)37)15-34(32-21)27(9-11-30)10-12-33(16-22(27)28)14-18-7-8-19(25(36)24(18)29)17-5-3-2-4-6-17;1-35-25(33)17-24-23(26(29)34)18-32(31-24)27(15-16-28)13-11-22(12-14-27)30-21-9-7-20(8-10-21)19-5-3-2-4-6-19;1-37-25(36)30-24-20(23(29)35)15-33(31-24)26(9-11-28)10-12-32(16-22(26)27)14-17-7-8-19(21(34)13-17)18-5-3-2-4-6-18;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16;1-16(2)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-20(22(28)33)23(30-32)29-24(34)19-7-8-19;1-2-16-3-5-17(6-4-16)13-30-12-10-24(9-11-26,20(25)15-30)31-14-19(21(27)32)22(29-31)28-23(33)18-7-8-18/h3,5-8,17,22,26H,1-2,4,9-12,14-16,18H2,(H2,31,36);2-8,15,22,36H,9-10,12-14,16H2,1H3,(H2,31,37);2-10,18,22,30H,11-15,17H2,1H3,(H2,29,34);5,7-8,13,15,22,34H,2-4,6,9-10,12,14,16H2,1H3,(H2,29,35)(H,30,31,36);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36);3-6,14,19,21H,1,7-10,12-13,15H2,2H3,(H2,28,33)(H,29,30,34);1,3-6,14,18,20H,7-10,12-13,15H2,(H2,27,32)(H,28,29,33).
What are the key properties of 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?
1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate has a molecular weight of 3916.43 g/mol, XLogP of 27.55, 61 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158041095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).