N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide

C20H22BrN5O — CID 91904187

IUPACN-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC(Cn3cnc4cccnc43)C2)ccc1Br
InChIInChI=1S/C20H22BrN5O/c1-14-10-16(6-7-17(14)21)24-20(27)25-9-3-4-15(11-25)12-26-13-23-18-5-2-8-22-19(18)26/h2,5-8,10,13,15H,3-4,9,11-12H2,1H3,(H,24,27)
InChIKeyVJJKCZGWEUBTMN-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.45
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide

N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide (PubChem CID 91904187) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide
PubChem CID91904187
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC(Cn3cnc4cccnc43)C2)ccc1Br
InChIInChI=1S/C20H22BrN5O/c1-14-10-16(6-7-17(14)21)24-20(27)25-9-3-4-15(11-25)12-26-13-23-18-5-2-8-22-19(18)26/h2,5-8,10,13,15H,3-4,9,11-12H2,1H3,(H,24,27)
InChIKeyVJJKCZGWEUBTMN-UHFFFAOYSA-N
XLogP4.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.45
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-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide (CID 91904187) is N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCCC(Cn3cnc4cccnc43)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide?
The InChIKey is VJJKCZGWEUBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-14-10-16(6-7-17(14)21)24-20(27)25-9-3-4-15(11-25)12-26-13-23-18-5-2-8-22-19(18)26/h2,5-8,10,13,15H,3-4,9,11-12H2,1H3,(H,24,27).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide?
N-(4-bromo-3-methylphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 4.45, 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-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 91904187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).