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

C29H24F6N6O2S — CID 142455567

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

1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide (PubChem CID 142455567) has the molecular formula C29H24F6N6O2S and a molecular weight of 634.61 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide.

Molecular Properties

• Compound Name: 1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide
• PubChem CID: 142455567
• Molecular Formula: C29H24F6N6O2S
• Molecular Weight: 634.61 g/mol
• Exact Mass: 634.16
• IUPAC Name: 1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide
• SMILES: CN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)c1ccn(C(F)F)n1
• InChI: InChI=1S/C29H24F6N6O2S/c1-39(44(43)25-10-11-40(38-25)27(31)32)22-6-2-18-12-24-17(15-37-41(24)21-7-4-20(30)5-8-21)13-28(18,14-22)26(42)23-9-3-19(16-36-23)29(33,34)35/h3-5,7-12,15-16,22,27H,2,6,13-14H2,1H3
• InChIKey: XRPKQBCTBVDPLT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide (CID 142455567) is 1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide.

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

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

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

The InChIKey is XRPKQBCTBVDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N6O2S/c1-39(44(43)25-10-11-40(38-25)27(31)32)22-6-2-18-12-24-17(15-37-41(24)21-7-4-20(30)5-8-21)13-28(18,14-22)26(42)23-9-3-19(16-36-23)29(33,34)35/h3-5,7-12,15-16,22,27H,2,6,13-14H2,1H3.

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

1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide has a molecular weight of 634.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(difluoromethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylpyrazole-3-sulfinamide is sourced from PubChem (CID 142455567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).