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

C30H28F4N6O3S — CID 142456183

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-ethyl-N-methylpyrazole-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]-1-ethyl-N-methylpyrazole-4-sulfonamide (PubChem CID 142456183) has the molecular formula C30H28F4N6O3S and a molecular weight of 628.65 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]-1-ethyl-N-methylpyrazole-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]-1-ethyl-N-methylpyrazole-4-sulfonamide
• PubChem CID: 142456183
• Molecular Formula: C30H28F4N6O3S
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.19
• 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-ethyl-N-methylpyrazole-4-sulfonamide
• SMILES: CCn1cc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
• InChI: InChI=1S/C30H28F4N6O3S/c1-3-39-18-25(17-36-39)44(42,43)38(2)24-7-4-20-13-27-19(16-37-40(27)23-8-5-22(31)6-9-23)14-29(20,15-24)28(41)26-12-21(10-11-35-26)30(32,33)34/h5-6,8-13,16-18,24H,3-4,7,14-15H2,1-2H3/t24-,29-/m0/s1
• InChIKey: KBDMHMCMESDTEL-OUTSHDOLSA-N
• XLogP: 5.32
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	5.32
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-ethyl-N-methylpyrazole-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]-1-ethyl-N-methylpyrazole-4-sulfonamide (CID 142456183) 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-ethyl-N-methylpyrazole-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]-1-ethyl-N-methylpyrazole-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]-1-ethyl-N-methylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.

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-ethyl-N-methylpyrazole-4-sulfonamide?

The InChIKey is KBDMHMCMESDTEL-OUTSHDOLSA-N. The full InChI is InChI=1S/C30H28F4N6O3S/c1-3-39-18-25(17-36-39)44(42,43)38(2)24-7-4-20-13-27-19(16-37-40(27)23-8-5-22(31)6-9-23)14-29(20,15-24)28(41)26-12-21(10-11-35-26)30(32,33)34/h5-6,8-13,16-18,24H,3-4,7,14-15H2,1-2H3/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]-1-ethyl-N-methylpyrazole-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]-1-ethyl-N-methylpyrazole-4-sulfonamide has a molecular weight of 628.65 g/mol, XLogP of 5.32, 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-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-ethyl-N-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 142456183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).