3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid

C27H16F3N5O3 — CID 56640576

IUPAC3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc3[nH]c(=O)n(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)c3c2)c1
InChIInChI=1S/C27H16F3N5O3/c28-27(29,30)18-6-9-20-21(12-18)33-23(32-20)14-4-7-19(8-5-14)35-22-11-17(13-31-24(22)34-26(35)38)15-2-1-3-16(10-15)25(36)37/h1-13H,(H,32,33)(H,36,37)(H,31,34,38)
InChIKeyIXLRTHYYDGALLV-UHFFFAOYSA-N
MW515.45 g/mol
LogP5.64
Rot. Bonds4

About 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid

3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid (PubChem CID 56640576) has the molecular formula C27H16F3N5O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid
PubChem CID56640576
Molecular FormulaC27H16F3N5O3
Molecular Weight515.45 g/mol
Exact Mass515.12
IUPAC Name3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc3[nH]c(=O)n(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)c3c2)c1
InChIInChI=1S/C27H16F3N5O3/c28-27(29,30)18-6-9-20-21(12-18)33-23(32-20)14-4-7-19(8-5-14)35-22-11-17(13-31-24(22)34-26(35)38)15-2-1-3-16(10-15)25(36)37/h1-13H,(H,32,33)(H,36,37)(H,31,34,38)
InChIKeyIXLRTHYYDGALLV-UHFFFAOYSA-N
XLogP5.64
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
US11028054, Example 64
CID 146525450
3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid?
The IUPAC name of 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid (CID 56640576) is 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid?
The canonical SMILES for 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cnc3[nH]c(=O)n(-c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cc4)c3c2)c1.
What is the InChIKey of 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid?
The InChIKey is IXLRTHYYDGALLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N5O3/c28-27(29,30)18-6-9-20-21(12-18)33-23(32-20)14-4-7-19(8-5-14)35-22-11-17(13-31-24(22)34-26(35)38)15-2-1-3-16(10-15)25(36)37/h1-13H,(H,32,33)(H,36,37)(H,31,34,38).
What are the key properties of 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid?
3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid has a molecular weight of 515.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 56640576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).