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]cyclohexane-1-carboxylic acid

C28H26F8N2O5S — CID 122669120

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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NCC23)CC1
InChIInChI=1S/C28H26F8N2O5S/c29-18-6-8-19(9-7-18)44(42,43)25-11-12-38(23(39)15-1-3-16(4-2-15)24(40)41)22(25)14-37-21-13-17(5-10-20(21)25)26(30,27(31,32)33)28(34,35)36/h5-10,13,15-16,22,37H,1-4,11-12,14H2,(H,40,41)
InChIKeyWCICLOUJTXBWJG-UHFFFAOYSA-N
MW654.58 g/mol
LogP5.70
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]cyclohexane-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]cyclohexane-1-carboxylic acid (PubChem CID 122669120) has the molecular formula C28H26F8N2O5S and a molecular weight of 654.58 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]cyclohexane-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]cyclohexane-1-carboxylic acid
PubChem CID122669120
Molecular FormulaC28H26F8N2O5S
Molecular Weight654.58 g/mol
Exact Mass654.14
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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NCC23)CC1
InChIInChI=1S/C28H26F8N2O5S/c29-18-6-8-19(9-7-18)44(42,43)25-11-12-38(23(39)15-1-3-16(4-2-15)24(40)41)22(25)14-37-21-13-17(5-10-20(21)25)26(30,27(31,32)33)28(34,35)36/h5-10,13,15-16,22,37H,1-4,11-12,14H2,(H,40,41)
InChIKeyWCICLOUJTXBWJG-UHFFFAOYSA-N
XLogP5.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.58
LogP ≤ 55.70
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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 122669120) 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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is WCICLOUJTXBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F8N2O5S/c29-18-6-8-19(9-7-18)44(42,43)25-11-12-38(23(39)15-1-3-16(4-2-15)24(40)41)22(25)14-37-21-13-17(5-10-20(21)25)26(30,27(31,32)33)28(34,35)36/h5-10,13,15-16,22,37H,1-4,11-12,14H2,(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]cyclohexane-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]cyclohexane-1-carboxylic acid has a molecular weight of 654.58 g/mol, XLogP of 5.70, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122669120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).