4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide

C28H30F5N3O4S — CID 158506056

IUPAC4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide
SMILESCC(F)(c1cnc2c(c1)CCC1N(C(=O)C3CCC(C(N)=O)CC3)CCC21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C28H30F5N3O4S/c1-26(30,28(31,32)33)19-14-18-6-11-22-27(23(18)35-15-19,41(39,40)21-9-7-20(29)8-10-21)12-13-36(22)25(38)17-4-2-16(3-5-17)24(34)37/h7-10,14-17,22H,2-6,11-13H2,1H3,(H2,34,37)
InChIKeyHKMBJETZDSMFAJ-UHFFFAOYSA-N
MW599.62 g/mol
LogP4.48
Rot. Bonds5

About 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide

4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide (PubChem CID 158506056) has the molecular formula C28H30F5N3O4S and a molecular weight of 599.62 g/mol. Its IUPAC name is 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide
PubChem CID158506056
Molecular FormulaC28H30F5N3O4S
Molecular Weight599.62 g/mol
Exact Mass599.19
IUPAC Name4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide
SMILESCC(F)(c1cnc2c(c1)CCC1N(C(=O)C3CCC(C(N)=O)CC3)CCC21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C28H30F5N3O4S/c1-26(30,28(31,32)33)19-14-18-6-11-22-27(23(18)35-15-19,41(39,40)21-9-7-20(29)8-10-21)12-13-36(22)25(38)17-4-2-16(3-5-17)24(34)37/h7-10,14-17,22H,2-6,11-13H2,1H3,(H2,34,37)
InChIKeyHKMBJETZDSMFAJ-UHFFFAOYSA-N
XLogP4.48
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 147212990
methyl (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylate
CID 142327852
4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
CID 142327888
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 122678562
[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
CID 147328212
4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678674
trans-(3R,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122669236
(1S,3S,4S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122678852
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122680703

Frequently Asked Questions

What is the IUPAC name of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide (CID 158506056) is 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide is CC(F)(c1cnc2c(c1)CCC1N(C(=O)C3CCC(C(N)=O)CC3)CCC21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is HKMBJETZDSMFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O4S/c1-26(30,28(31,32)33)19-14-18-6-11-22-27(23(18)35-15-19,41(39,40)21-9-7-20(29)8-10-21)12-13-36(22)25(38)17-4-2-16(3-5-17)24(34)37/h7-10,14-17,22H,2-6,11-13H2,1H3,(H2,34,37).
What are the key properties of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide?
4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 599.62 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 158506056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).