N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide

C29H26F4N6O2S — CID 142456074

About N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide

N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide (PubChem CID 142456074) has the molecular formula C29H26F4N6O2S and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide
• PubChem CID: 142456074
• Molecular Formula: C29H26F4N6O2S
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.18
• IUPAC Name: N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide
• SMILES: CN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)c1ccn(C)n1
• InChI: InChI=1S/C29H26F4N6O2S/c1-37-12-11-26(36-37)42(41)38(2)23-7-3-19-13-25-18(16-35-39(25)22-8-5-21(30)6-9-22)14-28(19,15-23)27(40)24-10-4-20(17-34-24)29(31,32)33/h4-6,8-13,16-17,23H,3,7,14-15H2,1-2H3
• InChIKey: RWBUIHUYFILTAM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide (CID 142456074) is N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide.

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

The canonical SMILES for N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide is CN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)c1ccn(C)n1.

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

The InChIKey is RWBUIHUYFILTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O2S/c1-37-12-11-26(36-37)42(41)38(2)23-7-3-19-13-25-18(16-35-39(25)22-8-5-21(30)6-9-22)14-28(19,15-23)27(40)24-10-4-20(17-34-24)29(31,32)33/h4-6,8-13,16-17,23H,3,7,14-15H2,1-2H3.

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

N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide has a molecular weight of 598.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,1-dimethylpyrazole-3-sulfinamide is sourced from PubChem (CID 142456074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).