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

C29H28F4N6O2S2 — CID 142456145

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

N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide (PubChem CID 142456145) has the molecular formula C29H28F4N6O2S2 and a molecular weight of 632.71 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide
• PubChem CID: 142456145
• Molecular Formula: C29H28F4N6O2S2
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.17
• IUPAC Name: N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide
• SMILES: CC(C)N(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)c1cn(C)cn1
• InChI: InChI=1S/C29H28F4N6O2S2/c1-17(2)39(43(41)25-15-37(3)16-35-25)22-7-4-19-10-23-18(13-36-38(23)21-8-5-20(30)6-9-21)11-28(19,12-22)26(40)27-34-14-24(42-27)29(31,32)33/h5-6,8-10,13-17,22H,4,7,11-12H2,1-3H3
• InChIKey: OWRVIYSBEHNEEI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide (CID 142456145) is N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide.

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

The canonical SMILES for N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide is CC(C)N(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)c1cn(C)cn1.

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

The InChIKey is OWRVIYSBEHNEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O2S2/c1-17(2)39(43(41)25-15-37(3)16-35-25)22-7-4-19-10-23-18(13-36-38(23)21-8-5-20(30)6-9-21)11-28(19,12-22)26(40)27-34-14-24(42-27)29(31,32)33/h5-6,8-10,13-17,22H,4,7,11-12H2,1-3H3.

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

N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide has a molecular weight of 632.71 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylimidazole-4-sulfinamide is sourced from PubChem (CID 142456145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).