(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H18ClFN4O — CID 42553663

IUPAC(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1
InChIInChI=1S/C25H18ClFN4O/c26-19-13-17(8-9-20(19)27)31-21-6-3-7-22(32)24(21)23(16-5-4-10-29-15-16)18(14-28)25(31)30-11-1-2-12-30/h1-2,4-5,8-13,15,23H,3,6-7H2/t23-/m0/s1
InChIKeyKYPSPQUDWLWQKX-QHCPKHFHSA-N
MW444.90 g/mol
LogP5.68
Rot. Bonds3

About (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42553663) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID42553663
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC Name(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1
InChIInChI=1S/C25H18ClFN4O/c26-19-13-17(8-9-20(19)27)31-21-6-3-7-22(32)24(21)23(16-5-4-10-29-15-16)18(14-28)25(31)30-11-1-2-12-30/h1-2,4-5,8-13,15,23H,3,6-7H2/t23-/m0/s1
InChIKeyKYPSPQUDWLWQKX-QHCPKHFHSA-N
XLogP5.68
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1-[2-nitro-4-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553673
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
2-amino-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553669
(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
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3483653
2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3787127
(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553672
(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578869
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42558847
(4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25287450

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (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) is (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1.
What is the InChIKey of (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KYPSPQUDWLWQKX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c26-19-13-17(8-9-20(19)27)31-21-6-3-7-22(32)24(21)23(16-5-4-10-29-15-16)18(14-28)25(31)30-11-1-2-12-30/h1-2,4-5,8-13,15,23H,3,6-7H2/t23-/m0/s1.
What are the key properties of (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 444.90 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42553663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).