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

C27H27N3O4 — CID 10527834

IUPAC2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H27N3O4/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(26(31)32)27(33)34/h5-14,22-23H,4,15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyJISAPBDUWUKPNW-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.58
Rot. Bonds8

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

2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid (PubChem CID 10527834) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid
PubChem CID10527834
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H27N3O4/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(26(31)32)27(33)34/h5-14,22-23H,4,15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyJISAPBDUWUKPNW-UHFFFAOYSA-N
XLogP4.58
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

Bilastine
CID 185460
Miroprofen
CID 68752
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44373353
[4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]acetic acid
CID 20887718
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-isobutyl-amino}-phenyl-acetic acid
CID 9982177
{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
{sec-Butyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10322504
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-propyl-amino}-phenyl-acetic acid
CID 10344052
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-methyl-amino}-phenyl-acetic acid
CID 10365283
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylamino]-phenyl-acetic acid
CID 10409549

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]propanedioic acid?
The IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid (CID 10527834) is 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid.
What is the SMILES notation for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid?
The canonical SMILES for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C(=O)O)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]propanedioic acid?
The InChIKey is JISAPBDUWUKPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(26(31)32)27(33)34/h5-14,22-23H,4,15H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid?
2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]propanedioic acid has a molecular weight of 457.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]propanedioic acid is sourced from PubChem (CID 10527834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).