N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C89H82Cl2F6N10O4 — CID 158576088

About N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 158576088) has the molecular formula C89H82Cl2F6N10O4 and a molecular weight of 1540.59 g/mol. Its IUPAC name is N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 158576088
• Molecular Formula: C89H82Cl2F6N10O4
• Molecular Weight: 1540.59 g/mol
• Exact Mass: 1538.58
• IUPAC Name: N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)c1ccccc1.O=C(N[C@H](CCl)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C30H27ClF3N3O.C30H28F3N3O2.C29H27ClN4O/c31-18-26(20-8-2-1-3-9-20)35-30(38)28-24-12-5-4-10-21(15-19-7-6-11-22(32)16-19)29(24)37(36-28)27-14-13-23(33)17-25(27)34;31-22-11-6-7-19(16-22)15-21-10-4-5-12-24-28(30(38)34-26(18-37)20-8-2-1-3-9-20)35-36(29(21)24)27-14-13-23(32)17-25(27)33;1-20(22-7-3-2-4-8-22)32-29(35)27-26-10-6-5-9-23(19-21-11-13-24(30)14-12-21)28(26)34(33-27)25-15-17-31-18-16-25/h1-3,6-9,11,13-14,16-17,21,26H,4-5,10,12,15,18H2,(H,35,38);1-3,6-9,11,13-14,16-17,21,26,37H,4-5,10,12,15,18H2,(H,34,38);2-4,7-8,11-20H,5-6,9-10H2,1H3,(H,32,35)/b;;23-19+/t2*21?,26-;20-/m111/s1
• InChIKey: HSRFAMNJBROQAQ-OYIIFUHQSA-N
• XLogP: 19.54
• TPSA: 173.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.59
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 158576088) is N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccncc2)c2c1CCCC/C2=C\c1ccc(Cl)cc1)c1ccccc1.O=C(N[C@H](CCl)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is HSRFAMNJBROQAQ-OYIIFUHQSA-N. The full InChI is InChI=1S/C30H27ClF3N3O.C30H28F3N3O2.C29H27ClN4O/c31-18-26(20-8-2-1-3-9-20)35-30(38)28-24-12-5-4-10-21(15-19-7-6-11-22(32)16-19)29(24)37(36-28)27-14-13-23(33)17-25(27)34;31-22-11-6-7-19(16-22)15-21-10-4-5-12-24-28(30(38)34-26(18-37)20-8-2-1-3-9-20)35-36(29(21)24)27-14-13-23(32)17-25(27)33;1-20(22-7-3-2-4-8-22)32-29(35)27-26-10-6-5-9-23(19-21-11-13-24(30)14-12-21)28(26)34(33-27)25-15-17-31-18-16-25/h1-3,6-9,11,13-14,16-17,21,26H,4-5,10,12,15,18H2,(H,35,38);1-3,6-9,11,13-14,16-17,21,26,37H,4-5,10,12,15,18H2,(H,34,38);2-4,7-8,11-20H,5-6,9-10H2,1H3,(H,32,35)/b;;23-19+/t2*21?,26-;20-/m111/s1.

What are the key properties of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1540.59 g/mol, XLogP of 19.54, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 158576088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).