1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

C100H115F5N24O12 — CID 159714528

About 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 159714528) has the molecular formula C100H115F5N24O12 and a molecular weight of 1940.17 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 159714528
• Molecular Formula: C100H115F5N24O12
• Molecular Weight: 1940.17 g/mol
• Exact Mass: 1938.90
• IUPAC Name: 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F
• InChI: InChI=1S/C29H36FN5O2.C25H29FN6O4.C24H27F2N7O3.C22H23FN6O3/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-36-24(35)29-23-19(22(28)34)14-32(30-23)25(8-10-27)9-11-31(15-21(25)26)13-16-6-7-18(20(33)12-16)17-4-2-3-5-17;1-36-23(35)30-22-17(21(28)34)13-33(31-22)24(8-10-27)9-11-32(14-19(24)25)12-16-6-7-18(29-20(16)26)15-4-2-3-5-15;1-3-15-4-6-16(7-5-15)12-28-11-9-22(8-10-24,18(23)14-28)29-13-17(19(25)30)20(27-29)26-21(31)32-2/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,12,14,21,33H,2-3,5,8-9,11,13,15H2,1H3,(H2,28,34)(H,29,30,35);4,6-7,13,19H,2-3,5,8-9,11-12,14H2,1H3,(H2,28,34)(H,30,31,35);1,4-7,13,18H,8-9,11-12,14H2,2H3,(H2,25,30)(H,26,27,31)
• InChIKey: MZGKOFFORRDNQN-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 516.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.17
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (CID 159714528) is 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)nc3F)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F.

What is the InChIKey of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is MZGKOFFORRDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2.C25H29FN6O4.C24H27F2N7O3.C22H23FN6O3/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-36-24(35)29-23-19(22(28)34)14-32(30-23)25(8-10-27)9-11-31(15-21(25)26)13-16-6-7-18(20(33)12-16)17-4-2-3-5-17;1-36-23(35)30-22-17(21(28)34)13-33(31-22)24(8-10-27)9-11-32(14-19(24)25)12-16-6-7-18(29-20(16)26)15-4-2-3-5-15;1-3-15-4-6-16(7-5-15)12-28-11-9-22(8-10-24,18(23)14-28)29-13-17(19(25)30)20(27-29)26-21(31)32-2/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,12,14,21,33H,2-3,5,8-9,11,13,15H2,1H3,(H2,28,34)(H,29,30,35);4,6-7,13,19H,2-3,5,8-9,11-12,14H2,1H3,(H2,28,34)(H,30,31,35);1,4-7,13,18H,8-9,11-12,14H2,2H3,(H2,25,30)(H,26,27,31).

What are the key properties of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 1940.17 g/mol, XLogP of 12.80, 29 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclopenten-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 159714528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).