2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid

C28H31N3O2 — CID 19425794

IUPAC2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(CC)C(=O)O)cc1
InChIInChI=1S/C28H31N3O2/c1-5-23(28(32)33)25(21-10-8-7-9-11-21)22-14-12-20(13-15-22)17-31-24(6-2)30-26-18(3)16-19(4)29-27(26)31/h7-16,23,25H,5-6,17H2,1-4H3,(H,32,33)
InChIKeyWJHFTQKLQHZHET-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.90
Rot. Bonds8

About 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid

2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid (PubChem CID 19425794) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
PubChem CID19425794
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(CC)C(=O)O)cc1
InChIInChI=1S/C28H31N3O2/c1-5-23(28(32)33)25(21-10-8-7-9-11-21)22-14-12-20(13-15-22)17-31-24(6-2)30-26-18(3)16-19(4)29-27(26)31/h7-16,23,25H,5-6,17H2,1-4H3,(H,32,33)
InChIKeyWJHFTQKLQHZHET-UHFFFAOYSA-N
XLogP5.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid with MolForge

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Related Compounds

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2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
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[4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]acetic acid
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CID 4110026
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-isobutyl-amino}-phenyl-acetic acid
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{Allyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10004112
{Cyclopropylmethyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10027636
4''-(2-Butyl-6-methyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
The IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid (CID 19425794) is 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid.
What is the SMILES notation for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
The canonical SMILES for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(CC)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
The InChIKey is WJHFTQKLQHZHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-23(28(32)33)25(21-10-8-7-9-11-21)22-14-12-20(13-15-22)17-31-24(6-2)30-26-18(3)16-19(4)29-27(26)31/h7-16,23,25H,5-6,17H2,1-4H3,(H,32,33).
What are the key properties of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid has a molecular weight of 441.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid is sourced from PubChem (CID 19425794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).