[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C28H22F5N5O3S — CID 135358266

About [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 135358266) has the molecular formula C28H22F5N5O3S and a molecular weight of 603.57 g/mol. Its IUPAC name is [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 135358266
• Molecular Formula: C28H22F5N5O3S
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.14
• IUPAC Name: [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
• InChI: InChI=1S/C28H22F5N5O3S/c1-37-11-8-24(36-37)42(40,41)27(30)9-6-18-13-23-17(15-35-38(23)21-4-2-20(29)3-5-21)14-26(18,16-27)25(39)22-12-19(7-10-34-22)28(31,32)33/h2-5,7-8,10-13,15H,6,9,14,16H2,1H3/t26-,27-/m0/s1
• InChIKey: QVMVHXOEOSDVOX-SVBPBHIXSA-N
• XLogP: 5.29
• TPSA: 99.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 135358266) is [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.

What is the InChIKey of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is QVMVHXOEOSDVOX-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H22F5N5O3S/c1-37-11-8-24(36-37)42(40,41)27(30)9-6-18-13-23-17(15-35-38(23)21-4-2-20(29)3-5-21)14-26(18,16-27)25(39)22-12-19(7-10-34-22)28(31,32)33/h2-5,7-8,10-13,15H,6,9,14,16H2,1H3/t26-,27-/m0/s1.

What are the key properties of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 603.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 135358266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).