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

C33H33FN6O3S — CID 142456021

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

N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide (PubChem CID 142456021) has the molecular formula C33H33FN6O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide
• PubChem CID: 142456021
• Molecular Formula: C33H33FN6O3S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.23
• IUPAC Name: N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide
• SMILES: CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1)S(=O)(=O)c1ccn(C2CC2)n1
• InChI: InChI=1S/C33H33FN6O3S/c1-38(44(42,43)31-14-15-39(37-31)26-11-12-26)28-8-5-24-16-30-23(20-36-40(30)27-9-6-25(34)7-10-27)17-33(24,18-28)32(41)29-13-4-22(19-35-29)21-2-3-21/h4,6-7,9-10,13-16,19-21,26,28H,2-3,5,8,11-12,17-18H2,1H3/t28-,33-/m0/s1
• InChIKey: QOBVFBLAGLMESE-UVMMSNCQSA-N
• XLogP: 5.50
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide (CID 142456021) is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide.

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

The canonical SMILES for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide is CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1)S(=O)(=O)c1ccn(C2CC2)n1.

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

The InChIKey is QOBVFBLAGLMESE-UVMMSNCQSA-N. The full InChI is InChI=1S/C33H33FN6O3S/c1-38(44(42,43)31-14-15-39(37-31)26-11-12-26)28-8-5-24-16-30-23(20-36-40(30)27-9-6-25(34)7-10-27)17-33(24,18-28)32(41)29-13-4-22(19-35-29)21-2-3-21/h4,6-7,9-10,13-16,19-21,26,28H,2-3,5,8,11-12,17-18H2,1H3/t28-,33-/m0/s1.

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

N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide has a molecular weight of 612.73 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-cyclopropyl-N-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).