N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide

C27H20N6O3 — CID 58190976

IUPACN-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide
SMILESCOc1cccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)Cc5ncc[nH]5)cccc4[nH]3)n2)c1
InChIInChI=1S/C27H20N6O3/c1-36-19-7-2-5-17(15-19)11-12-18-6-3-10-22(30-18)26(35)33-27-31-21-9-4-8-20(25(21)32-27)23(34)16-24-28-13-14-29-24/h2-10,13-15H,16H2,1H3,(H,28,29)(H2,31,32,33,35)
InChIKeyOXZUJVZBOWUAJM-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.77
Rot. Bonds6

About N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide

N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide (PubChem CID 58190976) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide
PubChem CID58190976
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC NameN-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide
SMILESCOc1cccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)Cc5ncc[nH]5)cccc4[nH]3)n2)c1
InChIInChI=1S/C27H20N6O3/c1-36-19-7-2-5-17(15-19)11-12-18-6-3-10-22(30-18)26(35)33-27-31-21-9-4-8-20(25(21)32-27)23(34)16-24-28-13-14-29-24/h2-10,13-15H,16H2,1H3,(H,28,29)(H2,31,32,33,35)
InChIKeyOXZUJVZBOWUAJM-UHFFFAOYSA-N
XLogP3.77
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 143293986
2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68972124
2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68972119
N-(1H-imidazol-2-yl)-2-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 67891546
2-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58724408
6-(3-cyanophenyl)-N-[4-(3-methylbutanoyl)-1H-benzimidazol-2-yl]pyridine-2-carboxamide
CID 58190952
2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
1-(1H-imidazol-2-yl)-3-(3-methoxyphenyl)propan-2-one
CID 43162782
6-(3-cyanophenyl)-N-[4-(hydrazinecarbonyl)-1H-benzimidazol-2-yl]pyridine-2-carboxamide
CID 70323813
(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate
CID 70942142
2-(1H-imidazol-2-yl)-1-[2-[2-oxo-2-(5-phenylmethoxy-2-pyridinyl)ethyl]-1H-benzimidazol-4-yl]ethanone
CID 58190998
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide (CID 58190976) is N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide is COc1cccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)Cc5ncc[nH]5)cccc4[nH]3)n2)c1.
What is the InChIKey of N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide?
The InChIKey is OXZUJVZBOWUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3/c1-36-19-7-2-5-17(15-19)11-12-18-6-3-10-22(30-18)26(35)33-27-31-21-9-4-8-20(25(21)32-27)23(34)16-24-28-13-14-29-24/h2-10,13-15H,16H2,1H3,(H,28,29)(H2,31,32,33,35).
What are the key properties of N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide?
N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 58190976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).