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

C30H30F8N2O5S — CID 155544524

IUPAC4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCN1C[C@H]2N(C(=O)C3CCC(C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C30H30F8N2O5S/c1-2-39-16-24-27(46(44,45)21-10-8-20(31)9-11-21,13-14-40(24)25(41)17-3-5-18(6-4-17)26(42)43)22-12-7-19(15-23(22)39)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-18,24H,2-6,13-14,16H2,1H3,(H,42,43)/t17?,18?,24-,27-/m1/s1
InChIKeyNXUBBEJNBJAHRO-QOBFJPRWSA-N
MW682.63 g/mol
LogP6.12
Rot. Bonds6

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

4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 155544524) has the molecular formula C30H30F8N2O5S and a molecular weight of 682.63 g/mol. Its IUPAC name is 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID155544524
Molecular FormulaC30H30F8N2O5S
Molecular Weight682.63 g/mol
Exact Mass682.17
IUPAC Name4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCN1C[C@H]2N(C(=O)C3CCC(C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C30H30F8N2O5S/c1-2-39-16-24-27(46(44,45)21-10-8-20(31)9-11-21,13-14-40(24)25(41)17-3-5-18(6-4-17)26(42)43)22-12-7-19(15-23(22)39)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-18,24H,2-6,13-14,16H2,1H3,(H,42,43)/t17?,18?,24-,27-/m1/s1
InChIKeyNXUBBEJNBJAHRO-QOBFJPRWSA-N
XLogP6.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
CID 155525669
4-[(3aR,9bR)-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 155530678
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
CID 155560819
4-[(3aR,9bR)-9b-(4-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]cyclohexane-1-carboxylic acid
CID 155565257
US10273259, Example 508
CID 122669120
US10273259, Example 685
CID 122669243
US10273259, Example 696
CID 122678521
US10273259, Example 700
CID 122678736
US10273259, Example 686
CID 122678737
US10273259, Example 518
CID 122678746
US10273259, Example 511
CID 122678747
US10273259, Example 712
CID 122678750

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (CID 155544524) is 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is CCN1C[C@H]2N(C(=O)C3CCC(C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.
What is the InChIKey of 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NXUBBEJNBJAHRO-QOBFJPRWSA-N. The full InChI is InChI=1S/C30H30F8N2O5S/c1-2-39-16-24-27(46(44,45)21-10-8-20(31)9-11-21,13-14-40(24)25(41)17-3-5-18(6-4-17)26(42)43)22-12-7-19(15-23(22)39)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-18,24H,2-6,13-14,16H2,1H3,(H,42,43)/t17?,18?,24-,27-/m1/s1.
What are the key properties of 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 682.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,9bR)-5-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155544524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).