N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide

C27H31N5O3 — CID 158164099

IUPACN-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide
SMILESCOCCCCc1ccc2c(c1)nc(NC(=O)c1ccnc(-c3cccnc3)c1)n2CC(C)(C)O
InChIInChI=1S/C27H31N5O3/c1-27(2,34)18-32-24-10-9-19(7-4-5-14-35-3)15-23(24)30-26(32)31-25(33)20-11-13-29-22(16-20)21-8-6-12-28-17-21/h6,8-13,15-17,34H,4-5,7,14,18H2,1-3H3,(H,30,31,33)
InChIKeyFWQBRKWANCEXCE-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.49
Rot. Bonds10

About N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide

N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide (PubChem CID 158164099) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide
PubChem CID158164099
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide
SMILESCOCCCCc1ccc2c(c1)nc(NC(=O)c1ccnc(-c3cccnc3)c1)n2CC(C)(C)O
InChIInChI=1S/C27H31N5O3/c1-27(2,34)18-32-24-10-9-19(7-4-5-14-35-3)15-23(24)30-26(32)31-25(33)20-11-13-29-22(16-20)21-8-6-12-28-17-21/h6,8-13,15-17,34H,4-5,7,14,18H2,1-3H3,(H,30,31,33)
InChIKeyFWQBRKWANCEXCE-UHFFFAOYSA-N
XLogP4.49
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(hydroxymethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide
CID 139447725
N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
CID 139447834
N-[1-(2-hydroxy-2-methylpropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
CID 139447719
N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide
CID 139448026
N-[1-(2-hydroxy-2-methylpropyl)-5-(oxan-4-yl)benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 139447850
N-[5-(1-cyclopropylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 139448021
N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
CID 139447643
N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 172541799
2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 170171494
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
N-[1-(2-hydroxy-2-methylpropyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 44573502
1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one
CID 167590120

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide (CID 158164099) is N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide is COCCCCc1ccc2c(c1)nc(NC(=O)c1ccnc(-c3cccnc3)c1)n2CC(C)(C)O.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide?
The InChIKey is FWQBRKWANCEXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-27(2,34)18-32-24-10-9-19(7-4-5-14-35-3)15-23(24)30-26(32)31-25(33)20-11-13-29-22(16-20)21-8-6-12-28-17-21/h6,8-13,15-17,34H,4-5,7,14,18H2,1-3H3,(H,30,31,33).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide?
N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide is sourced from PubChem (CID 158164099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).