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

C32H30F4N6O3S — CID 142456101

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide (PubChem CID 142456101) has the molecular formula C32H30F4N6O3S and a molecular weight of 654.69 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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide
• PubChem CID: 142456101
• Molecular Formula: C32H30F4N6O3S
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.20
• 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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-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)c1ccn(CC2CC2)n1
• InChI: InChI=1S/C32H30F4N6O3S/c1-40(46(44,45)29-11-13-41(39-29)19-20-2-3-20)26-7-4-22-15-28-21(18-38-42(28)25-8-5-24(33)6-9-25)16-31(22,17-26)30(43)27-14-23(10-12-37-27)32(34,35)36/h5-6,8-15,18,20,26H,2-4,7,16-17,19H2,1H3/t26-,31-/m0/s1
• InChIKey: SDYJNSAFQRLIPD-HVNZXBJASA-N
• XLogP: 5.71
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	5.71
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-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(cyclopropylmethyl)-N-methylpyrazole-3-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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide (CID 142456101) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(cyclopropylmethyl)-N-methylpyrazole-3-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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-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)c1ccn(CC2CC2)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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide?

The InChIKey is SDYJNSAFQRLIPD-HVNZXBJASA-N. The full InChI is InChI=1S/C32H30F4N6O3S/c1-40(46(44,45)29-11-13-41(39-29)19-20-2-3-20)26-7-4-22-15-28-21(18-38-42(28)25-8-5-24(33)6-9-25)16-31(22,17-26)30(43)27-14-23(10-12-37-27)32(34,35)36/h5-6,8-15,18,20,26H,2-4,7,16-17,19H2,1H3/t26-,31-/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]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide?

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide has a molecular weight of 654.69 g/mol, XLogP of 5.71, 8 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-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(cyclopropylmethyl)-N-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142456101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).