4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

C29H27F9N2O5S — CID 122679128

About 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 122679128) has the molecular formula C29H27F9N2O5S and a molecular weight of 686.59 g/mol. Its IUPAC name is 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 122679128
• Molecular Formula: C29H27F9N2O5S
• Molecular Weight: 686.59 g/mol
• Exact Mass: 686.15
• IUPAC Name: 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
• SMILES: CN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2cccc(F)c2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
• InChI: InChI=1S/C29H27F9N2O5S/c1-39-15-22-26(46(44,45)19-4-2-3-18(30)14-19,11-12-40(22)24(43)25(31)9-7-16(8-10-25)23(41)42)20-6-5-17(13-21(20)39)27(32,28(33,34)35)29(36,37)38/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,41,42)
• InChIKey: FMNWOCHOXUNIRW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (CID 122679128) is 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is CN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2cccc(F)c2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.

What is the InChIKey of 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The InChIKey is FMNWOCHOXUNIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F9N2O5S/c1-39-15-22-26(46(44,45)19-4-2-3-18(30)14-19,11-12-40(22)24(43)25(31)9-7-16(8-10-25)23(41)42)20-6-5-17(13-21(20)39)27(32,28(33,34)35)29(36,37)38/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,41,42).

What are the key properties of 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 686.59 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122679128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).