3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C164H172F4N36O17 — CID 158416726

IUPAC3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)nc3)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-n4nccn4)cc3)CC2)cc1C(N)=O.Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)ccc(-c2ccccc2)c1O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)nc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1F
InChIInChI=1S/C30H29FN6O2.C30H33N5O3.C28H29FN6O2.C27H28FN5O4.C26H27FN6O3.C23H26N8O3/c31-28-19-36(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)13-11-30(28,10-12-32)37-18-25(29(34)39)26(35-37)15-27(38)24-14-23(24)16-33;1-20-23(9-10-24(28(20)37)21-5-3-2-4-6-21)18-34-15-12-30(11-14-31,13-16-34)35-19-25(29(32)38)26(33-35)17-27(36)22-7-8-22;29-26-18-34(16-19-6-9-23(32-15-19)20-4-2-1-3-5-20)13-11-28(26,10-12-30)35-17-22(27(31)37)24(33-35)14-25(36)21-7-8-21;1-37-25(35)14-22-21(26(30)36)16-33(31-22)27(9-11-29)10-12-32(17-24(27)28)15-18-7-8-20(23(34)13-18)19-5-3-2-4-6-19;1-36-24(34)13-22-20(25(29)35)16-33(31-22)26(9-11-28)10-12-32(17-23(26)27)15-18-7-8-21(30-14-18)19-5-3-2-4-6-19;1-34-21(32)14-20-19(22(25)33)16-30(28-20)23(6-9-24)7-12-29(13-8-23)15-17-2-4-18(5-3-17)31-26-10-11-27-31/h1-9,18,23-24,28H,10-11,13-15,17,19H2,(H2,34,39);2-6,9-10,19,22,37H,7-8,11-13,15-18H2,1H3,(H2,32,38);1-6,9,15,17,21,26H,7-8,10-11,13-14,16,18H2,(H2,31,37);2-8,13,16,24,34H,9-10,12,14-15,17H2,1H3,(H2,30,36);2-8,14,16,23H,9-10,12-13,15,17H2,1H3,(H2,29,35);2-5,10-11,16H,6-8,12-15H2,1H3,(H2,25,33)
InChIKeyGZZIWRLSUWSEEY-UHFFFAOYSA-N
MW2995.41 g/mol
LogP18.00
Rot. Bonds51

About 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate

3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 158416726) has the molecular formula C164H172F4N36O17 and a molecular weight of 2995.41 g/mol. Its IUPAC name is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Name3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID158416726
Molecular FormulaC164H172F4N36O17
Molecular Weight2995.41 g/mol
Exact Mass2993.36
IUPAC Name3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)nc3)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-n4nccn4)cc3)CC2)cc1C(N)=O.Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)ccc(-c2ccccc2)c1O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)nc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1F
InChIInChI=1S/C30H29FN6O2.C30H33N5O3.C28H29FN6O2.C27H28FN5O4.C26H27FN6O3.C23H26N8O3/c31-28-19-36(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)13-11-30(28,10-12-32)37-18-25(29(34)39)26(35-37)15-27(38)24-14-23(24)16-33;1-20-23(9-10-24(28(20)37)21-5-3-2-4-6-21)18-34-15-12-30(11-14-31,13-16-34)35-19-25(29(32)38)26(33-35)17-27(36)22-7-8-22;29-26-18-34(16-19-6-9-23(32-15-19)20-4-2-1-3-5-20)13-11-28(26,10-12-30)35-17-22(27(31)37)24(33-35)14-25(36)21-7-8-21;1-37-25(35)14-22-21(26(30)36)16-33(31-22)27(9-11-29)10-12-32(17-24(27)28)15-18-7-8-20(23(34)13-18)19-5-3-2-4-6-19;1-36-24(34)13-22-20(25(29)35)16-33(31-22)26(9-11-28)10-12-32(17-23(26)27)15-18-7-8-21(30-14-18)19-5-3-2-4-6-19;1-34-21(32)14-20-19(22(25)33)16-30(28-20)23(6-9-24)7-12-29(13-8-23)15-17-2-4-18(5-3-17)31-26-10-11-27-31/h1-9,18,23-24,28H,10-11,13-15,17,19H2,(H2,34,39);2-6,9-10,19,22,37H,7-8,11-13,15-18H2,1H3,(H2,32,38);1-6,9,15,17,21,26H,7-8,10-11,13-14,16,18H2,(H2,31,37);2-8,13,16,24,34H,9-10,12,14-15,17H2,1H3,(H2,30,36);2-8,14,16,23H,9-10,12-13,15,17H2,1H3,(H2,29,35);2-5,10-11,16H,6-8,12-15H2,1H3,(H2,25,33)
InChIKeyGZZIWRLSUWSEEY-UHFFFAOYSA-N
XLogP18.00
TPSA778.49 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds51
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002995.41
LogP ≤ 518.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 158416726) is 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)nc3)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-n4nccn4)cc3)CC2)cc1C(N)=O.Cc1c(CN2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)ccc(-c2ccccc2)c1O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)nc2)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3C#N)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1F.
What is the InChIKey of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is GZZIWRLSUWSEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2.C30H33N5O3.C28H29FN6O2.C27H28FN5O4.C26H27FN6O3.C23H26N8O3/c31-28-19-36(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)13-11-30(28,10-12-32)37-18-25(29(34)39)26(35-37)15-27(38)24-14-23(24)16-33;1-20-23(9-10-24(28(20)37)21-5-3-2-4-6-21)18-34-15-12-30(11-14-31,13-16-34)35-19-25(29(32)38)26(33-35)17-27(36)22-7-8-22;29-26-18-34(16-19-6-9-23(32-15-19)20-4-2-1-3-5-20)13-11-28(26,10-12-30)35-17-22(27(31)37)24(33-35)14-25(36)21-7-8-21;1-37-25(35)14-22-21(26(30)36)16-33(31-22)27(9-11-29)10-12-32(17-24(27)28)15-18-7-8-20(23(34)13-18)19-5-3-2-4-6-19;1-36-24(34)13-22-20(25(29)35)16-33(31-22)26(9-11-28)10-12-32(17-23(26)27)15-18-7-8-21(30-14-18)19-5-3-2-4-6-19;1-34-21(32)14-20-19(22(25)33)16-30(28-20)23(6-9-24)7-12-29(13-8-23)15-17-2-4-18(5-3-17)31-26-10-11-27-31/h1-9,18,23-24,28H,10-11,13-15,17,19H2,(H2,34,39);2-6,9-10,19,22,37H,7-8,11-13,15-18H2,1H3,(H2,32,38);1-6,9,15,17,21,26H,7-8,10-11,13-14,16,18H2,(H2,31,37);2-8,13,16,24,34H,9-10,12,14-15,17H2,1H3,(H2,30,36);2-8,14,16,23H,9-10,12-13,15,17H2,1H3,(H2,29,35);2-5,10-11,16H,6-8,12-15H2,1H3,(H2,25,33).
What are the key properties of 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2995.41 g/mol, XLogP of 18.00, 51 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanocyclopropyl)-2-oxoethyl]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-2-methyl-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).