2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid

C22H18N4O4 — CID 68972483

IUPAC2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
SMILESC[C@@H](Oc1cncc(C(=O)Nc2nc3c(C(=O)O)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-13(14-6-3-2-4-7-14)30-16-10-15(11-23-12-16)20(27)26-22-24-18-9-5-8-17(21(28)29)19(18)25-22/h2-13H,1H3,(H,28,29)(H2,24,25,26,27)/t13-/m1/s1
InChIKeyQKKQLJOJTHRNQB-CYBMUJFWSA-N
MW402.41 g/mol
LogP4.05
Rot. Bonds6

About 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid

2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid (PubChem CID 68972483) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
PubChem CID68972483
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
SMILESC[C@@H](Oc1cncc(C(=O)Nc2nc3c(C(=O)O)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-13(14-6-3-2-4-7-14)30-16-10-15(11-23-12-16)20(27)26-22-24-18-9-5-8-17(21(28)29)19(18)25-22/h2-13H,1H3,(H,28,29)(H2,24,25,26,27)/t13-/m1/s1
InChIKeyQKKQLJOJTHRNQB-CYBMUJFWSA-N
XLogP4.05
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyclopentyloxypyridine-3-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68970748
2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 163620870
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066
2-[(4-fluorobenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68968407
2-[(6-phenoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68970786
5-[1-(4-acetylphenyl)ethoxy]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 90252673
5-[1-(4-acetylphenyl)ethoxy]-N-(4-bromophenyl)pyridine-3-carboxamide
CID 90252687
2-[(1-benzylindole-2-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972273
2-[[6-(2-phenylethyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68971249
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid (CID 68972483) is 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid is C[C@@H](Oc1cncc(C(=O)Nc2nc3c(C(=O)O)cccc3[nH]2)c1)c1ccccc1.
What is the InChIKey of 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QKKQLJOJTHRNQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13(14-6-3-2-4-7-14)30-16-10-15(11-23-12-16)20(27)26-22-24-18-9-5-8-17(21(28)29)19(18)25-22/h2-13H,1H3,(H,28,29)(H2,24,25,26,27)/t13-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 68972483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).