(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

C27H23ClFN3OS — CID 25301096

IUPAC(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
SMILESCc1ccsc1[C@@H]1C(C#N)=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H23ClFN3OS/c1-16-8-11-34-25(16)23-18(15-30)26(31-9-4-5-10-31)32(17-6-7-20(29)19(28)12-17)21-13-27(2,3)14-22(33)24(21)23/h4-12,23H,13-14H2,1-3H3/t23-/m1/s1
InChIKeyZUNROGVBRYQMAQ-HSZRJFAPSA-N
MW492.02 g/mol
LogP7.29
Rot. Bonds3

About (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

(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 (PubChem CID 25301096) has the molecular formula C27H23ClFN3OS and a molecular weight of 492.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25301096
Molecular FormulaC27H23ClFN3OS
Molecular Weight492.02 g/mol
Exact Mass491.12
IUPAC Name(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
SMILESCc1ccsc1[C@@H]1C(C#N)=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H23ClFN3OS/c1-16-8-11-34-25(16)23-18(15-30)26(31-9-4-5-10-31)32(17-6-7-20(29)19(28)12-17)21-13-27(2,3)14-22(33)24(21)23/h4-12,23H,13-14H2,1-3H3/t23-/m1/s1
InChIKeyZUNROGVBRYQMAQ-HSZRJFAPSA-N
XLogP7.29
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296652
2-amino-1-(3-chloro-4-fluorophenyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4126353
(4R)-2-amino-1-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1036845
(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578840
(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
2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162662
2-amino-1-(dimethylamino)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4024588
(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553663
2-amino-1-(3-chloro-4-fluorophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4535751
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
2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3386805
N-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]acetamide
CID 23997790

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccsc1[C@@H]1C(C#N)=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (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?
The InChIKey is ZUNROGVBRYQMAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23ClFN3OS/c1-16-8-11-34-25(16)23-18(15-30)26(31-9-4-5-10-31)32(17-6-7-20(29)19(28)12-17)21-13-27(2,3)14-22(33)24(21)23/h4-12,23H,13-14H2,1-3H3/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.02 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25301096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).