N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide

C31H30F4N6O3S — CID 142455619

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide (PubChem CID 142455619) has the molecular formula C31H30F4N6O3S and a molecular weight of 642.68 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
• PubChem CID: 142455619
• Molecular Formula: C31H30F4N6O3S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.20
• IUPAC Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
• SMILES: CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1ccn(C)n1
• InChI: InChI=1S/C31H30F4N6O3S/c1-19(2)41(45(43,44)28-12-13-39(3)38-28)25-8-4-21-14-27-20(17-37-40(27)24-9-6-23(32)7-10-24)15-30(21,16-25)29(42)26-11-5-22(18-36-26)31(33,34)35/h5-7,9-14,17-19,25H,4,8,15-16H2,1-3H3/t25-,30-/m0/s1
• InChIKey: DBKYLNNTYTYRND-QCDSWUKFSA-N
• XLogP: 5.62
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?

The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide (CID 142455619) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide.

What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?

The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide is CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1ccn(C)n1.

What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?

The InChIKey is DBKYLNNTYTYRND-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H30F4N6O3S/c1-19(2)41(45(43,44)28-12-13-39(3)38-28)25-8-4-21-14-27-20(17-37-40(27)24-9-6-23(32)7-10-24)15-30(21,16-25)29(42)26-11-5-22(18-36-26)31(33,34)35/h5-7,9-14,17-19,25H,4,8,15-16H2,1-3H3/t25-,30-/m0/s1.

What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide has a molecular weight of 642.68 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide is sourced from PubChem (CID 142455619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).