2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide

C22H17ClFN3O2 — CID 10047137

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C22H17ClFN3O2/c23-19-8-14(3-6-20(19)24)12-27-13-17-5-4-16(9-18(17)22(27)29)21(28)26-11-15-2-1-7-25-10-15/h1-10H,11-13H2,(H,26,28)
InChIKeyKYNIRDVZQMHJBA-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.96
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide

2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide (PubChem CID 10047137) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide
PubChem CID10047137
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C22H17ClFN3O2/c23-19-8-14(3-6-20(19)24)12-27-13-17-5-4-16(9-18(17)22(27)29)21(28)26-11-15-2-1-7-25-10-15/h1-10H,11-13H2,(H,26,28)
InChIKeyKYNIRDVZQMHJBA-UHFFFAOYSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide
CID 10453162
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643
4-N-(3-chloro-4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047685
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid
CID 129094984
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
N-[[6-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 178023288
(2R)-2-(3-chloro-4-fluorophenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 129369434
2-(3-chloro-4-fluorophenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 119041502
N-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487
5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854151
N-[(3,4-difluorophenyl)methyl]-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pyridine-4-carboxamide
CID 44553451

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide (CID 10047137) is 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide?
The InChIKey is KYNIRDVZQMHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-19-8-14(3-6-20(19)24)12-27-13-17-5-4-16(9-18(17)22(27)29)21(28)26-11-15-2-1-7-25-10-15/h1-10H,11-13H2,(H,26,28).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide?
2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 10047137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).