1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate

C228H243F5N40O25 — CID 158015032

IUPAC1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate
SMILESCCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2O)cc1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)OC)n4)C(F)C3)cc2)n1.Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)C(F)C2)ccc(-c2ccccc2)c1O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Oc2ccc(-c3ccccc3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Oc2ccc(-c3ccccc3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccco3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccoc3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)OC3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1
InChIInChI=1S/C31H34FN5O3.C30H32FN5O3.C29H31N5O4.2C29H30N4O3.2C27H28FN5O3.C26H30FN7O3/c1-2-20-3-6-22(7-4-20)24-10-5-21(15-28(24)39)17-36-14-12-31(11-13-33,29(32)19-36)37-18-25(30(34)40)26(35-37)16-27(38)23-8-9-23;1-19-22(9-10-23(28(19)38)20-5-3-2-4-6-20)16-35-14-12-30(11-13-32,27(31)18-35)36-17-24(29(33)39)25(34-36)15-26(37)21-7-8-21;30-13-10-29(34-19-24(28(31)37)25(32-34)17-27(36)38-22-7-8-22)11-14-33(15-12-29)18-20-6-9-23(26(35)16-20)21-4-2-1-3-5-21;2*30-17-16-29(33-19-25(28(31)35)26(32-33)18-27(34)22-6-7-22)14-12-24(13-15-29)36-23-10-8-21(9-11-23)20-4-2-1-3-5-20;28-25-16-32(14-18-1-3-19(4-2-18)21-7-12-36-17-21)11-9-27(25,8-10-29)33-15-22(26(30)35)23(31-33)13-24(34)20-5-6-20;28-25-17-32(15-18-3-5-20(6-4-18)24-2-1-13-36-24)12-10-27(25,9-11-29)33-16-21(26(30)35)22(31-33)14-23(34)19-7-8-19;1-3-33-12-8-21(30-33)19-6-4-18(5-7-19)15-32-13-10-26(9-11-28,23(27)17-32)34-16-20(25(29)36)22(31-34)14-24(35)37-2/h3-7,10,15,18,23,29,39H,2,8-9,11-12,14,16-17,19H2,1H3,(H2,34,40);2-6,9-10,17,21,27,38H,7-8,11-12,14-16,18H2,1H3,(H2,33,39);1-6,9,16,19,22,35H,7-8,10-12,14-15,17-18H2,(H2,31,37);2*1-5,8-11,19,22,24H,6-7,12-16,18H2,(H2,31,35);1-4,7,12,15,17,20,25H,5-6,8-9,11,13-14,16H2,(H2,30,35);1-6,13,16,19,25H,7-10,12,14-15,17H2,(H2,30,35);4-8,12,16,23H,3,9-10,13-15,17H2,1-2H3,(H2,29,36)
InChIKeyFFISQSXXEHJPQW-UHFFFAOYSA-N
MW4038.70 g/mol
LogP31.11
Rot. Bonds73

About 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate

1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 158015032) has the molecular formula C228H243F5N40O25 and a molecular weight of 4038.70 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID158015032
Molecular FormulaC228H243F5N40O25
Molecular Weight4038.70 g/mol
Exact Mass4035.89
IUPAC Name1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate
SMILESCCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2O)cc1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)OC)n4)C(F)C3)cc2)n1.Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)C(F)C2)ccc(-c2ccccc2)c1O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Oc2ccc(-c3ccccc3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Oc2ccc(-c3ccccc3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccco3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccoc3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)OC3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1
InChIInChI=1S/C31H34FN5O3.C30H32FN5O3.C29H31N5O4.2C29H30N4O3.2C27H28FN5O3.C26H30FN7O3/c1-2-20-3-6-22(7-4-20)24-10-5-21(15-28(24)39)17-36-14-12-31(11-13-33,29(32)19-36)37-18-25(30(34)40)26(35-37)16-27(38)23-8-9-23;1-19-22(9-10-23(28(19)38)20-5-3-2-4-6-20)16-35-14-12-30(11-13-32,27(31)18-35)36-17-24(29(33)39)25(34-36)15-26(37)21-7-8-21;30-13-10-29(34-19-24(28(31)37)25(32-34)17-27(36)38-22-7-8-22)11-14-33(15-12-29)18-20-6-9-23(26(35)16-20)21-4-2-1-3-5-21;2*30-17-16-29(33-19-25(28(31)35)26(32-33)18-27(34)22-6-7-22)14-12-24(13-15-29)36-23-10-8-21(9-11-23)20-4-2-1-3-5-20;28-25-16-32(14-18-1-3-19(4-2-18)21-7-12-36-17-21)11-9-27(25,8-10-29)33-15-22(26(30)35)23(31-33)13-24(34)20-5-6-20;28-25-17-32(15-18-3-5-20(6-4-18)24-2-1-13-36-24)12-10-27(25,9-11-29)33-16-21(26(30)35)22(31-33)14-23(34)19-7-8-19;1-3-33-12-8-21(30-33)19-6-4-18(5-7-19)15-32-13-10-26(9-11-28,23(27)17-32)34-16-20(25(29)36)22(31-34)14-24(35)37-2/h3-7,10,15,18,23,29,39H,2,8-9,11-12,14,16-17,19H2,1H3,(H2,34,40);2-6,9-10,17,21,27,38H,7-8,11-12,14-16,18H2,1H3,(H2,33,39);1-6,9,16,19,22,35H,7-8,10-12,14-15,17-18H2,(H2,31,37);2*1-5,8-11,19,22,24H,6-7,12-16,18H2,(H2,31,35);1-4,7,12,15,17,20,25H,5-6,8-9,11,13-14,16H2,(H2,30,35);1-6,13,16,19,25H,7-10,12,14-15,17H2,(H2,30,35);4-8,12,16,23H,3,9-10,13-15,17H2,1-2H3,(H2,29,36)
InChIKeyFFISQSXXEHJPQW-UHFFFAOYSA-N
XLogP31.11
TPSA975.31 Ų
H-Bond Donors11
H-Bond Acceptors57
Rotatable Bonds73
Heavy Atoms298
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004038.70
LogP ≤ 531.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1057

Analyze 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate (CID 158015032) is 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate is CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)C(F)C3)cc2O)cc1.CCn1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)OC)n4)C(F)C3)cc2)n1.Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)C(F)C2)ccc(-c2ccccc2)c1O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Oc2ccc(-c3ccccc3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(Oc2ccc(-c3ccccc3)cc2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccco3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccoc3)cc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)OC3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is FFISQSXXEHJPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3.C30H32FN5O3.C29H31N5O4.2C29H30N4O3.2C27H28FN5O3.C26H30FN7O3/c1-2-20-3-6-22(7-4-20)24-10-5-21(15-28(24)39)17-36-14-12-31(11-13-33,29(32)19-36)37-18-25(30(34)40)26(35-37)16-27(38)23-8-9-23;1-19-22(9-10-23(28(19)38)20-5-3-2-4-6-20)16-35-14-12-30(11-13-32,27(31)18-35)36-17-24(29(33)39)25(34-36)15-26(37)21-7-8-21;30-13-10-29(34-19-24(28(31)37)25(32-34)17-27(36)38-22-7-8-22)11-14-33(15-12-29)18-20-6-9-23(26(35)16-20)21-4-2-1-3-5-21;2*30-17-16-29(33-19-25(28(31)35)26(32-33)18-27(34)22-6-7-22)14-12-24(13-15-29)36-23-10-8-21(9-11-23)20-4-2-1-3-5-20;28-25-16-32(14-18-1-3-19(4-2-18)21-7-12-36-17-21)11-9-27(25,8-10-29)33-15-22(26(30)35)23(31-33)13-24(34)20-5-6-20;28-25-17-32(15-18-3-5-20(6-4-18)24-2-1-13-36-24)12-10-27(25,9-11-29)33-16-21(26(30)35)22(31-33)14-23(34)19-7-8-19;1-3-33-12-8-21(30-33)19-6-4-18(5-7-19)15-32-13-10-26(9-11-28,23(27)17-32)34-16-20(25(29)36)22(31-34)14-24(35)37-2/h3-7,10,15,18,23,29,39H,2,8-9,11-12,14,16-17,19H2,1H3,(H2,34,40);2-6,9-10,17,21,27,38H,7-8,11-12,14-16,18H2,1H3,(H2,33,39);1-6,9,16,19,22,35H,7-8,10-12,14-15,17-18H2,(H2,31,37);2*1-5,8-11,19,22,24H,6-7,12-16,18H2,(H2,31,35);1-4,7,12,15,17,20,25H,5-6,8-9,11,13-14,16H2,(H2,30,35);1-6,13,16,19,25H,7-10,12,14-15,17H2,(H2,30,35);4-8,12,16,23H,3,9-10,13-15,17H2,1-2H3,(H2,29,36).
What are the key properties of 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?
1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 4038.70 g/mol, XLogP of 31.11, 73 rotatable bonds, 11 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(4-phenylphenoxy)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide);cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158015032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).