N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide

C21H24BrN5O — CID 91904226

IUPACN-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC(Cn3c(C)nc4cccnc43)C2)ccc1Br
InChIInChI=1S/C21H24BrN5O/c1-14-11-17(7-8-18(14)22)25-21(28)26-10-4-5-16(12-26)13-27-15(2)24-19-6-3-9-23-20(19)27/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3,(H,25,28)
InChIKeyNGAGEIVNJGTRJS-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.75
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide

N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide (PubChem CID 91904226) has the molecular formula C21H24BrN5O and a molecular weight of 442.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide
PubChem CID91904226
Molecular FormulaC21H24BrN5O
Molecular Weight442.36 g/mol
Exact Mass441.12
IUPAC NameN-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC(Cn3c(C)nc4cccnc43)C2)ccc1Br
InChIInChI=1S/C21H24BrN5O/c1-14-11-17(7-8-18(14)22)25-21(28)26-10-4-5-16(12-26)13-27-15(2)24-19-6-3-9-23-20(19)27/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3,(H,25,28)
InChIKeyNGAGEIVNJGTRJS-UHFFFAOYSA-N
XLogP4.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide (CID 91904226) is N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCCC(Cn3c(C)nc4cccnc43)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide?
The InChIKey is NGAGEIVNJGTRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O/c1-14-11-17(7-8-18(14)22)25-21(28)26-10-4-5-16(12-26)13-27-15(2)24-19-6-3-9-23-20(19)27/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3,(H,25,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide?
N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-[(2-methylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 91904226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).