(2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide

C21H17ClFN3O — CID 1140213

IUPAC(2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(C)c2nc(Cl)c(C[C@@H](C#N)C(=O)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C21H17ClFN3O/c1-12-3-4-13(2)19-18(12)10-14(20(22)26-19)9-15(11-24)21(27)25-17-7-5-16(23)6-8-17/h3-8,10,15H,9H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyOCNVHMLDALYJJK-HNNXBMFYSA-N
MW381.84 g/mol
LogP4.97
Rot. Bonds4

About (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide

(2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide (PubChem CID 1140213) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide
PubChem CID1140213
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC Name(2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(C)c2nc(Cl)c(C[C@@H](C#N)C(=O)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C21H17ClFN3O/c1-12-3-4-13(2)19-18(12)10-14(20(22)26-19)9-15(11-24)21(27)25-17-7-5-16(23)6-8-17/h3-8,10,15H,9H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyOCNVHMLDALYJJK-HNNXBMFYSA-N
XLogP4.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 82120901
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
(2R)-2-cyano-N-(4-hydroxyphenyl)-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 52897929
(2S)-2-cyano-N-(4-hydroxyphenyl)-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 52897928
2,5-dichloro-3-ethyl-8-methylquinoline
CID 39346000
N'-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-N-(4-fluorophenyl)butanediamide
CID 108768998
2-(4-fluorophenyl)-2-hydroxy-N-(4-methylphenyl)acetamide
CID 82132590

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide (CID 1140213) is (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide is Cc1ccc(C)c2nc(Cl)c(C[C@@H](C#N)C(=O)Nc3ccc(F)cc3)cc12.
What is the InChIKey of (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide?
The InChIKey is OCNVHMLDALYJJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c1-12-3-4-13(2)19-18(12)10-14(20(22)26-19)9-15(11-24)21(27)25-17-7-5-16(23)6-8-17/h3-8,10,15H,9H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide?
(2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide has a molecular weight of 381.84 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chloro-5,8-dimethylquinolin-3-yl)-2-cyano-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 1140213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).