N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide

C31H29F4N7O3S — CID 142455748

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide (PubChem CID 142455748) has the molecular formula C31H29F4N7O3S and a molecular weight of 655.68 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide
• PubChem CID: 142455748
• Molecular Formula: C31H29F4N7O3S
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.20
• IUPAC Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide
• SMILES: CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1
• InChI: InChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-9-10-24)25-6-3-20-14-27-19(17-37-41(27)23-7-4-22(32)5-8-23)15-30(20,16-25)29(43)26-13-21(11-12-36-26)31(33,34)35/h4-5,7-8,11-14,17-18,24-25H,2-3,6,9-10,15-16H2,1H3/t25-,30-/m0/s1
• InChIKey: YYVYVJJMVJLEQX-QCDSWUKFSA-N
• XLogP: 5.42
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide?

The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide (CID 142455748) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide.

What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide?

The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1.

What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide?

The InChIKey is YYVYVJJMVJLEQX-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-9-10-24)25-6-3-20-14-27-19(17-37-41(27)23-7-4-22(32)5-8-23)15-30(20,16-25)29(43)26-13-21(11-12-36-26)31(33,34)35/h4-5,7-8,11-14,17-18,24-25H,2-3,6,9-10,15-16H2,1H3/t25-,30-/m0/s1.

What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide?

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide has a molecular weight of 655.68 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide is sourced from PubChem (CID 142455748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).