1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate

C107H119F5N22O12 — CID 159098635

About 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate

1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate (PubChem CID 159098635) has the molecular formula C107H119F5N22O12 and a molecular weight of 2000.26 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate
• PubChem CID: 159098635
• Molecular Formula: C107H119F5N22O12
• Molecular Weight: 2000.26 g/mol
• Exact Mass: 1998.93
• IUPAC Name: 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate
• SMILES: CCc1ccc(C2(F)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccccc4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O
• InChI: InChI=1S/C28H34FN5O2.C27H27F2N5O4.C27H29N5O3.C25H29F2N7O3/c1-2-19-3-7-21(8-4-19)28(29)17-33(18-28)22-9-11-27(12-10-22,13-14-30)34-16-23(26(31)36)24(32-34)15-25(35)20-5-6-20;1-38-23(35)13-21-20(26(31)37)15-34(32-21)27(9-11-30)10-12-33(16-22(27)28)14-18-7-8-19(25(36)24(18)29)17-5-3-2-4-6-17;1-35-25(33)17-24-23(26(29)34)18-32(31-24)27(15-16-28)13-11-22(12-14-27)30-21-9-7-20(8-10-21)19-5-3-2-4-6-19;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16/h3-4,7-8,16,20,22H,2,5-6,9-13,15,17-18H2,1H3,(H2,31,36);2-8,15,22,36H,9-10,12-14,16H2,1H3,(H2,31,37);2-10,18,22,30H,11-15,17H2,1H3,(H2,29,34);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36)
• InChIKey: KCZJSMVFTKVSLN-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 501.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2000.26
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?

The IUPAC name of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate (CID 159098635) is 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate.

What is the SMILES notation for 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?

The canonical SMILES for 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate is CCc1ccc(C2(F)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.COC(=O)Cc1nn(C2(CC#N)CCC(Nc3ccc(-c4ccccc4)cc3)CC2)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)nc3F)CC2F)cc1C(N)=O.

What is the InChIKey of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?

The InChIKey is KCZJSMVFTKVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2.C27H27F2N5O4.C27H29N5O3.C25H29F2N7O3/c1-2-19-3-7-21(8-4-19)28(29)17-33(18-28)22-9-11-27(12-10-22,13-14-30)34-16-23(26(31)36)24(32-34)15-25(35)20-5-6-20;1-38-23(35)13-21-20(26(31)37)15-34(32-21)27(9-11-30)10-12-33(16-22(27)28)14-18-7-8-19(25(36)24(18)29)17-5-3-2-4-6-17;1-35-25(33)17-24-23(26(29)34)18-32(31-24)27(15-16-28)13-11-22(12-14-27)30-21-9-7-20(8-10-21)19-5-3-2-4-6-19;1-37-24(36)31-23-18(22(29)35)14-34(32-23)25(9-11-28)10-12-33(15-20(25)26)13-17-7-8-19(30-21(17)27)16-5-3-2-4-6-16/h3-4,7-8,16,20,22H,2,5-6,9-13,15,17-18H2,1H3,(H2,31,36);2-8,15,22,36H,9-10,12-14,16H2,1H3,(H2,31,37);2-10,18,22,30H,11-15,17H2,1H3,(H2,29,34);5,7-8,14,20H,2-4,6,9-10,12-13,15H2,1H3,(H2,29,35)(H,31,32,36).

What are the key properties of 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate?

1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate has a molecular weight of 2000.26 g/mol, XLogP of 14.39, 32 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyanomethyl)-4-[3-(4-ethylphenyl)-3-fluoroazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[6-(cyclohexen-1-yl)-2-fluoro-3-pyridinyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[1-(cyanomethyl)-4-(4-phenylanilino)cyclohexyl]pyrazol-3-yl]acetate is sourced from PubChem (CID 159098635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).