1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C111H117F5N20O12 — CID 157214320

About 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 157214320) has the molecular formula C111H117F5N20O12 and a molecular weight of 2018.27 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• PubChem CID: 157214320
• Molecular Formula: C111H117F5N20O12
• Molecular Weight: 2018.27 g/mol
• Exact Mass: 2016.91
• IUPAC Name: 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccccc4)cc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(N2CC(F)(c3ccccc3)C2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2O)CC1
• InChI: InChI=1S/C29H29F2N5O3.C29H31N5O3.C27H27F2N5O4.C26H30FN5O2/c30-23-13-21(18-4-2-1-3-5-18)26(38)12-20(23)15-35-11-9-29(8-10-32,27(31)17-35)36-16-22(28(33)39)24(34-36)14-25(37)19-6-7-19;30-13-10-29(34-19-24(28(31)37)25(32-34)17-27(36)21-6-7-21)11-14-33(15-12-29)18-23-9-8-22(16-26(23)35)20-4-2-1-3-5-20;1-38-25(36)13-22-20(26(31)37)15-34(32-22)27(7-9-30)8-10-33(16-24(27)29)14-18-11-23(35)19(12-21(18)28)17-5-3-2-4-6-17;27-26(19-4-2-1-3-5-19)16-31(17-26)20-8-10-25(11-9-20,12-13-28)32-15-21(24(29)34)22(30-32)14-23(33)18-6-7-18/h1-5,12-13,16,19,27,38H,6-9,11,14-15,17H2,(H2,33,39);1-5,8-9,16,19,21,35H,6-7,10-12,14-15,17-18H2,(H2,31,37);2-6,11-12,15,24,35H,7-8,10,13-14,16H2,1H3,(H2,31,37);1-5,15,18,20H,6-12,14,16-17H2,(H2,29,34)
• InChIKey: ASFYNFNAEAMBAS-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 489.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.27
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 157214320) is 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

What is the SMILES notation for 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The canonical SMILES for 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccccc4)cc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(N2CC(F)(c3ccccc3)C2)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2O)CC1.

What is the InChIKey of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The InChIKey is ASFYNFNAEAMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3.C29H31N5O3.C27H27F2N5O4.C26H30FN5O2/c30-23-13-21(18-4-2-1-3-5-18)26(38)12-20(23)15-35-11-9-29(8-10-32,27(31)17-35)36-16-22(28(33)39)24(34-36)14-25(37)19-6-7-19;30-13-10-29(34-19-24(28(31)37)25(32-34)17-27(36)21-6-7-21)11-14-33(15-12-29)18-23-9-8-22(16-26(23)35)20-4-2-1-3-5-20;1-38-25(36)13-22-20(26(31)37)15-34(32-22)27(7-9-30)8-10-33(16-24(27)29)14-18-11-23(35)19(12-21(18)28)17-5-3-2-4-6-17;27-26(19-4-2-1-3-5-19)16-31(17-26)20-8-10-25(11-9-20,12-13-28)32-15-21(24(29)34)22(30-32)14-23(33)18-6-7-18/h1-5,12-13,16,19,27,38H,6-9,11,14-15,17H2,(H2,33,39);1-5,8-9,16,19,21,35H,6-7,10-12,14-15,17-18H2,(H2,31,37);2-6,11-12,15,24,35H,7-8,10,13-14,16H2,1H3,(H2,31,37);1-5,15,18,20H,6-12,14,16-17H2,(H2,29,34).

What are the key properties of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2018.27 g/mol, XLogP of 13.95, 34 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 157214320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).