[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid

C28H27F9N2O5S — CID 145184164

About [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid

[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid (PubChem CID 145184164) has the molecular formula C28H27F9N2O5S and a molecular weight of 674.58 g/mol. Its IUPAC name is [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid.

Molecular Properties

• Compound Name: [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid
• PubChem CID: 145184164
• Molecular Formula: C28H27F9N2O5S
• Molecular Weight: 674.58 g/mol
• Exact Mass: 674.15
• IUPAC Name: [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid
• SMILES: O=C(N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NCC12)C1(F)CCCCC1.O=CO
• InChI: InChI=1S/C27H25F9N2O3S.CH2O2/c28-17-5-7-18(8-6-17)42(40,41)24-12-13-38(22(39)23(29)10-2-1-3-11-23)21(24)15-37-20-14-16(4-9-19(20)24)25(30,26(31,32)33)27(34,35)36;2-1-3/h4-9,14,21,37H,1-3,10-13,15H2;1H,(H,2,3)
• InChIKey: JKQWYEOSJPEYAF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid?

The IUPAC name of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid (CID 145184164) is [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid.

What is the SMILES notation for [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid?

The canonical SMILES for [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid is O=C(N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NCC12)C1(F)CCCCC1.O=CO.

What is the InChIKey of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid?

The InChIKey is JKQWYEOSJPEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F9N2O3S.CH2O2/c28-17-5-7-18(8-6-17)42(40,41)24-12-13-38(22(39)23(29)10-2-1-3-11-23)21(24)15-37-20-14-16(4-9-19(20)24)25(30,26(31,32)33)27(34,35)36;2-1-3/h4-9,14,21,37H,1-3,10-13,15H2;1H,(H,2,3).

What are the key properties of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid?

[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid has a molecular weight of 674.58 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid is sourced from PubChem (CID 145184164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).