1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

C89H90F7N9O7S — CID 161238200

About 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (PubChem CID 161238200) has the molecular formula C89H90F7N9O7S and a molecular weight of 1562.81 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
• PubChem CID: 161238200
• Molecular Formula: C89H90F7N9O7S
• Molecular Weight: 1562.81 g/mol
• Exact Mass: 1561.66
• IUPAC Name: 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
• SMILES: CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.C[C@H](NS(=O)(=O)/C=C/c1nn(C)c2c1CCCCC2Cc1ccc(F)cc1)c1ccccc1.O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C32H32F3N3O3.C31H28F3N3O2.C26H30FN3O2S/c1-2-41-32(40)27-19-10-11-20(16-19)28(27)36-31(39)29-24-9-4-3-7-21(14-18-6-5-8-22(33)15-18)30(24)38(37-29)26-13-12-23(34)17-25(26)35;32-21-9-5-6-18(15-21)14-20-8-2-4-11-24-29(36-37(30(20)24)26-13-12-22(33)17-25(26)34)31(39)35-28-23-10-3-1-7-19(23)16-27(28)38;1-19(21-8-4-3-5-9-21)29-33(31,32)17-16-25-24-11-7-6-10-22(26(24)30(2)28-25)18-20-12-14-23(27)15-13-20/h5-6,8,10-13,15,17,19-21,27-28H,2-4,7,9,14,16H2,1H3,(H,36,39);1,3,5-7,9-10,12-13,15,17,20,27-28,38H,2,4,8,11,14,16H2,(H,35,39);3-5,8-9,12-17,19,22,29H,6-7,10-11,18H2,1-2H3/b;;17-16+/t19?,20?,21?,27-,28+;20?,27-,28+;19-,22?/m000/s1
• InChIKey: UZQOUIYHLGRCKG-CUFLHQLOSA-N
• XLogP: 16.82
• TPSA: 204.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.81
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?

The IUPAC name of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (CID 161238200) is 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.

What is the SMILES notation for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?

The canonical SMILES for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.C[C@H](NS(=O)(=O)/C=C/c1nn(C)c2c1CCCCC2Cc1ccc(F)cc1)c1ccccc1.O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?

The InChIKey is UZQOUIYHLGRCKG-CUFLHQLOSA-N. The full InChI is InChI=1S/C32H32F3N3O3.C31H28F3N3O2.C26H30FN3O2S/c1-2-41-32(40)27-19-10-11-20(16-19)28(27)36-31(39)29-24-9-4-3-7-21(14-18-6-5-8-22(33)15-18)30(24)38(37-29)26-13-12-23(34)17-25(26)35;32-21-9-5-6-18(15-21)14-20-8-2-4-11-24-29(36-37(30(20)24)26-13-12-22(33)17-25(26)34)31(39)35-28-23-10-3-1-7-19(23)16-27(28)38;1-19(21-8-4-3-5-9-21)29-33(31,32)17-16-25-24-11-7-6-10-22(26(24)30(2)28-25)18-20-12-14-23(27)15-13-20/h5-6,8,10-13,15,17,19-21,27-28H,2-4,7,9,14,16H2,1H3,(H,36,39);1,3,5-7,9-10,12-13,15,17,20,27-28,38H,2,4,8,11,14,16H2,(H,35,39);3-5,8-9,12-17,19,22,29H,6-7,10-11,18H2,1-2H3/b;;17-16+/t19?,20?,21?,27-,28+;20?,27-,28+;19-,22?/m000/s1.

What are the key properties of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?

1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide has a molecular weight of 1562.81 g/mol, XLogP of 16.82, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is sourced from PubChem (CID 161238200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).