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

C111H114F5N23O10 — CID 157251869

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

1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 157251869) has the molecular formula C111H114F5N23O10 and a molecular weight of 2025.27 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• PubChem CID: 157251869
• Molecular Formula: C111H114F5N23O10
• Molecular Weight: 2025.27 g/mol
• Exact Mass: 2023.90
• IUPAC Name: 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2O)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2cnc(-c3ccccc3)cc2F)CC1
• InChI: InChI=1S/C29H31N5O3.C28H28F2N6O2.C28H29FN6O2.C26H26F2N6O3/c30-13-10-29(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;29-25-17-35(15-20-8-9-22(33-26(20)30)18-4-2-1-3-5-18)13-11-28(25,10-12-31)36-16-21(27(32)38)23(34-36)14-24(37)19-6-7-19;29-23-14-24(19-4-2-1-3-5-19)32-16-21(23)17-34-12-9-28(8-11-30,10-13-34)35-18-22(27(31)37)25(33-35)15-26(36)20-6-7-20;1-37-23(35)13-21-19(25(30)36)15-34(32-21)26(9-11-29)10-12-33(16-22(26)27)14-18-7-8-20(31-24(18)28)17-5-3-2-4-6-17/h1-5,8-9,16,19,21,35H,6-7,10-12,14-15,17-18H2,(H2,31,37);1-5,8-9,16,19,25H,6-7,10-11,13-15,17H2,(H2,32,38);1-5,14,16,18,20H,6-10,12-13,15,17H2,(H2,31,37);2-8,15,22H,9-10,12-14,16H2,1H3,(H2,30,36)
• InChIKey: AWLACBLIOQRJRL-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 488.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.27
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 157251869) is 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

What is the SMILES notation for 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The canonical SMILES for 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2O)CC1.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1F.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2cnc(-c3ccccc3)cc2F)CC1.

What is the InChIKey of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

The InChIKey is AWLACBLIOQRJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C28H28F2N6O2.C28H29FN6O2.C26H26F2N6O3/c30-13-10-29(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;29-25-17-35(15-20-8-9-22(33-26(20)30)18-4-2-1-3-5-18)13-11-28(25,10-12-31)36-16-21(27(32)38)23(34-36)14-24(37)19-6-7-19;29-23-14-24(19-4-2-1-3-5-19)32-16-21(23)17-34-12-9-28(8-11-30,10-13-34)35-18-22(27(31)37)25(33-35)15-26(36)20-6-7-20;1-37-23(35)13-21-19(25(30)36)15-34(32-21)26(9-11-29)10-12-33(16-22(26)27)14-18-7-8-20(31-24(18)28)17-5-3-2-4-6-17/h1-5,8-9,16,19,21,35H,6-7,10-12,14-15,17-18H2,(H2,31,37);1-5,8-9,16,19,25H,6-7,10-11,13-15,17H2,(H2,32,38);1-5,14,16,18,20H,6-10,12-13,15,17H2,(H2,31,37);2-8,15,22H,9-10,12-14,16H2,1H3,(H2,30,36).

What are the key properties of 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?

1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 2025.27 g/mol, XLogP of 13.70, 35 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]-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-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 157251869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).