N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide

C29H28ClN5O — CID 69301713

IUPACN-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide
SMILESCC(C)CN(Cc1nc2cccnc2n1Cc1ccccc1Cl)C(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C29H28ClN5O/c1-21(2)18-34(29(36)23-11-4-6-14-26(23)33-16-7-8-17-33)20-27-32-25-13-9-15-31-28(25)35(27)19-22-10-3-5-12-24(22)30/h3-17,21H,18-20H2,1-2H3
InChIKeyBDPVKOOLTNDZOF-UHFFFAOYSA-N
MW498.03 g/mol
LogP6.22
Rot. Bonds8

About N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide

N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide (PubChem CID 69301713) has the molecular formula C29H28ClN5O and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide
PubChem CID69301713
Molecular FormulaC29H28ClN5O
Molecular Weight498.03 g/mol
Exact Mass497.20
IUPAC NameN-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide
SMILESCC(C)CN(Cc1nc2cccnc2n1Cc1ccccc1Cl)C(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C29H28ClN5O/c1-21(2)18-34(29(36)23-11-4-6-14-26(23)33-16-7-8-17-33)20-27-32-25-13-9-15-31-28(25)35(27)19-22-10-3-5-12-24(22)30/h3-17,21H,18-20H2,1-2H3
InChIKeyBDPVKOOLTNDZOF-UHFFFAOYSA-N
XLogP6.22
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide (CID 69301713) is N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide is CC(C)CN(Cc1nc2cccnc2n1Cc1ccccc1Cl)C(=O)c1ccccc1-n1cccc1.
What is the InChIKey of N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide?
The InChIKey is BDPVKOOLTNDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O/c1-21(2)18-34(29(36)23-11-4-6-14-26(23)33-16-7-8-17-33)20-27-32-25-13-9-15-31-28(25)35(27)19-22-10-3-5-12-24(22)30/h3-17,21H,18-20H2,1-2H3.
What are the key properties of N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide?
N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide has a molecular weight of 498.03 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-N-(2-methylpropyl)-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 69301713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).