(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H22F3N3OS — CID 42578878

IUPAC(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(n1cccc1)=C(C#N)[C@@H]2c1ccsc1
InChIInChI=1S/C27H22F3N3OS/c1-26(2)13-21-24(22(34)14-26)23(17-8-11-35-16-17)20(15-31)25(32-9-3-4-10-32)33(21)19-7-5-6-18(12-19)27(28,29)30/h3-12,16,23H,13-14H2,1-2H3/t23-/m0/s1
InChIKeyUSRACXSIRWUQAV-QHCPKHFHSA-N
MW493.55 g/mol
LogP7.21
Rot. Bonds3

About (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 42578878) has the molecular formula C27H22F3N3OS and a molecular weight of 493.55 g/mol. Its IUPAC name is (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID42578878
Molecular FormulaC27H22F3N3OS
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(n1cccc1)=C(C#N)[C@@H]2c1ccsc1
InChIInChI=1S/C27H22F3N3OS/c1-26(2)13-21-24(22(34)14-26)23(17-8-11-35-16-17)20(15-31)25(32-9-3-4-10-32)33(21)19-7-5-6-18(12-19)27(28,29)30/h3-12,16,23H,13-14H2,1-2H3/t23-/m0/s1
InChIKeyUSRACXSIRWUQAV-QHCPKHFHSA-N
XLogP7.21
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296850
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-1-[4-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296207
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4288386
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5297094
(4R)-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25301096
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 5215746
(4R)-1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266984
2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5157649

Frequently Asked Questions

What is the IUPAC name of (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 42578878) is (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(n1cccc1)=C(C#N)[C@@H]2c1ccsc1.
What is the InChIKey of (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is USRACXSIRWUQAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22F3N3OS/c1-26(2)13-21-24(22(34)14-26)23(17-8-11-35-16-17)20(15-31)25(32-9-3-4-10-32)33(21)19-7-5-6-18(12-19)27(28,29)30/h3-12,16,23H,13-14H2,1-2H3/t23-/m0/s1.
What are the key properties of (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 493.55 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 42578878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).