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

C34H39FN6O3S — CID 163515572

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

N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 163515572) has the molecular formula C34H39FN6O3S and a molecular weight of 630.79 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
• PubChem CID: 163515572
• Molecular Formula: C34H39FN6O3S
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
• SMILES: CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(C)(C)C)ccn2)C1)S(=O)(=O)c1cnn(C)c1
• InChI: InChI=1S/C34H39FN6O3S/c1-22(2)41(45(43,44)29-20-37-39(6)21-29)28-10-7-25-16-31-23(19-38-40(31)27-11-8-26(35)9-12-27)17-34(25,18-28)32(42)30-15-24(13-14-36-30)33(3,4)5/h8-9,11-16,19-22,28H,7,10,17-18H2,1-6H3/t28-,34-/m0/s1
• InChIKey: DGKURZATMNCCSF-GVYVVWIYSA-N
• XLogP: 5.90
• 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	630.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide (CID 163515572) is N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide.

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

The canonical SMILES for N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide is CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(C)(C)C)ccn2)C1)S(=O)(=O)c1cnn(C)c1.

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

The InChIKey is DGKURZATMNCCSF-GVYVVWIYSA-N. The full InChI is InChI=1S/C34H39FN6O3S/c1-22(2)41(45(43,44)29-20-37-39(6)21-29)28-10-7-25-16-31-23(19-38-40(31)27-11-8-26(35)9-12-27)17-34(25,18-28)32(42)30-15-24(13-14-36-30)33(3,4)5/h8-9,11-16,19-22,28H,7,10,17-18H2,1-6H3/t28-,34-/m0/s1.

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

N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 630.79 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 163515572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).