4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

C28H25F9N2O5S — CID 122678747

IUPAC4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NCC23)CC1
InChIInChI=1S/C28H25F9N2O5S/c29-17-2-4-18(5-3-17)45(43,44)25-11-12-39(23(42)24(30)9-7-15(8-10-24)22(40)41)21(25)14-38-20-13-16(1-6-19(20)25)26(31,27(32,33)34)28(35,36)37/h1-6,13,15,21,38H,7-12,14H2,(H,40,41)
InChIKeyJGWWDXLCSKKCJX-UHFFFAOYSA-N
MW672.57 g/mol
LogP5.79
Rot. Bonds5

About 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 122678747) has the molecular formula C28H25F9N2O5S and a molecular weight of 672.57 g/mol. Its IUPAC name is 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
PubChem CID122678747
Molecular FormulaC28H25F9N2O5S
Molecular Weight672.57 g/mol
Exact Mass672.13
IUPAC Name4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NCC23)CC1
InChIInChI=1S/C28H25F9N2O5S/c29-17-2-4-18(5-3-17)45(43,44)25-11-12-39(23(42)24(30)9-7-15(8-10-24)22(40)41)21(25)14-38-20-13-16(1-6-19(20)25)26(31,27(32,33)34)28(35,36)37/h1-6,13,15,21,38H,7-12,14H2,(H,40,41)
InChIKeyJGWWDXLCSKKCJX-UHFFFAOYSA-N
XLogP5.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (CID 122678747) is 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is O=C(O)C1CCC(F)(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NCC23)CC1.
What is the InChIKey of 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is JGWWDXLCSKKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F9N2O5S/c29-17-2-4-18(5-3-17)45(43,44)25-11-12-39(23(42)24(30)9-7-15(8-10-24)22(40)41)21(25)14-38-20-13-16(1-6-19(20)25)26(31,27(32,33)34)28(35,36)37/h1-6,13,15,21,38H,7-12,14H2,(H,40,41).
What are the key properties of 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 672.57 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).