N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

C21H17ClN4O3 — CID 167830641

IUPACN-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
SMILESCn1c(=O)[nH]c2ncc(-c3cccc(C(=O)Nc4ccc(Cl)c(CO)c4)c3)cc21
InChIInChI=1S/C21H17ClN4O3/c1-26-18-9-14(10-23-19(18)25-21(26)29)12-3-2-4-13(7-12)20(28)24-16-5-6-17(22)15(8-16)11-27/h2-10,27H,11H2,1H3,(H,24,28)(H,23,25,29)
InChIKeyBWKCEOROFIIAMR-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.33
Rot. Bonds4

About N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (PubChem CID 167830641) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
PubChem CID167830641
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC NameN-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
SMILESCn1c(=O)[nH]c2ncc(-c3cccc(C(=O)Nc4ccc(Cl)c(CO)c4)c3)cc21
InChIInChI=1S/C21H17ClN4O3/c1-26-18-9-14(10-23-19(18)25-21(26)29)12-3-2-4-13(7-12)20(28)24-16-5-6-17(22)15(8-16)11-27/h2-10,27H,11H2,1H3,(H,24,28)(H,23,25,29)
InChIKeyBWKCEOROFIIAMR-UHFFFAOYSA-N
XLogP3.33
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (CID 167830641) is N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide is Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)Nc4ccc(Cl)c(CO)c4)c3)cc21.
What is the InChIKey of N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
The InChIKey is BWKCEOROFIIAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-26-18-9-14(10-23-19(18)25-21(26)29)12-3-2-4-13(7-12)20(28)24-16-5-6-17(22)15(8-16)11-27/h2-10,27H,11H2,1H3,(H,24,28)(H,23,25,29).
What are the key properties of N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide has a molecular weight of 408.85 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide is sourced from PubChem (CID 167830641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).