3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile

C25H21Cl2N3O3 — CID 19785454

IUPAC3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile
SMILESCOCC1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)c(=O)[nH]c1-c1c(Cl)cccc1C#N
InChIInChI=1S/C25H21Cl2N3O3/c1-33-14-18-8-4-10-30(18)25(32)20-12-19(15-5-2-7-17(26)11-15)24(31)29-23(20)22-16(13-28)6-3-9-21(22)27/h2-3,5-7,9,11-12,18H,4,8,10,14H2,1H3,(H,29,31)
InChIKeyPTEAUZOLOHELOI-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.14
Rot. Bonds5

About 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile

3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile (PubChem CID 19785454) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile
PubChem CID19785454
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC Name3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile
SMILESCOCC1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)c(=O)[nH]c1-c1c(Cl)cccc1C#N
InChIInChI=1S/C25H21Cl2N3O3/c1-33-14-18-8-4-10-30(18)25(32)20-12-19(15-5-2-7-17(26)11-15)24(31)29-23(20)22-16(13-28)6-3-9-21(22)27/h2-3,5-7,9,11-12,18H,4,8,10,14H2,1H3,(H,29,31)
InChIKeyPTEAUZOLOHELOI-UHFFFAOYSA-N
XLogP5.14
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[5-(3-chlorophenyl)-3-(3-methoxyazetidine-1-carbonyl)-6-oxo-1H-pyridin-2-yl]benzonitrile
CID 18957081
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone
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3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
6-[2-(methoxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 154764419
(8-chloroquinolin-2-yl)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 50963476
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 14068808
3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 10434419
[4-(2,3-difluorophenyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 118794181
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile (CID 19785454) is 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile is COCC1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)c(=O)[nH]c1-c1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile?
The InChIKey is PTEAUZOLOHELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c1-33-14-18-8-4-10-30(18)25(32)20-12-19(15-5-2-7-17(26)11-15)24(31)29-23(20)22-16(13-28)6-3-9-21(22)27/h2-3,5-7,9,11-12,18H,4,8,10,14H2,1H3,(H,29,31).
What are the key properties of 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile?
3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile has a molecular weight of 482.37 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[5-(3-chlorophenyl)-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-oxo-1H-pyridin-2-yl]benzonitrile is sourced from PubChem (CID 19785454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).