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-methyltriazole-4-sulfonamide

C30H27F4N7O3S — CID 142455934

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-methyltriazole-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-methyltriazole-4-sulfonamide (PubChem CID 142455934) has the molecular formula C30H27F4N7O3S and a molecular weight of 641.65 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-methyltriazole-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-methyltriazole-4-sulfonamide
• PubChem CID: 142455934
• Molecular Formula: C30H27F4N7O3S
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.18
• 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-methyltriazole-4-sulfonamide
• SMILES: CN([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/C30H27F4N7O3S/c1-39(45(43,44)27-17-37-41(38-27)23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1
• InChIKey: PRQCNUWAFKZBNP-OUTSHDOLSA-N
• XLogP: 5.03
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.03
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-methyltriazole-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-methyltriazole-4-sulfonamide (CID 142455934) 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-methyltriazole-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-methyltriazole-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-methyltriazole-4-sulfonamide is CN([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-methyltriazole-4-sulfonamide?

The InChIKey is PRQCNUWAFKZBNP-OUTSHDOLSA-N. The full InChI is InChI=1S/C30H27F4N7O3S/c1-39(45(43,44)27-17-37-41(38-27)23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/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-methyltriazole-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-methyltriazole-4-sulfonamide has a molecular weight of 641.65 g/mol, XLogP of 5.03, 7 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-methyltriazole-4-sulfonamide is sourced from PubChem (CID 142455934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).