methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate

C20H17ClN4O3 — CID 109157989

IUPACmethyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)NCc3cccnc3)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-20(27)14-4-6-16(21)17(9-14)25-18-7-5-15(12-23-18)19(26)24-11-13-3-2-8-22-10-13/h2-10,12H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyITMIAUOLRHRCNZ-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.59
Rot. Bonds6

About methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate (PubChem CID 109157989) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
PubChem CID109157989
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)NCc3cccnc3)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-20(27)14-4-6-16(21)17(9-14)25-18-7-5-15(12-23-18)19(26)24-11-13-3-2-8-22-10-13/h2-10,12H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyITMIAUOLRHRCNZ-UHFFFAOYSA-N
XLogP3.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate 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

6-(2,5-dimethoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157978
6-(4-acetamidoanilino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157985
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
CID 109023727
6-[(4-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157222
6-(2-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 109159947
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164660
methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
CID 109209727
N-[(3,4-dimethoxyphenyl)methyl]-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157851
5-(2,5-dichloroanilino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109235330
6-(4-chloro-2-methoxy-5-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109158195
N-(pyridin-3-ylmethyl)-6-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109157983
methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate (CID 109157989) is methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)NCc3cccnc3)cn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate?
The InChIKey is ITMIAUOLRHRCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-28-20(27)14-4-6-16(21)17(9-14)25-18-7-5-15(12-23-18)19(26)24-11-13-3-2-8-22-10-13/h2-10,12H,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109157989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).