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

C23H29N3O2 — CID 10643455

IUPAC3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC)C(C)C(=O)O)cc1
InChIInChI=1S/C23H29N3O2/c1-6-19(16(5)23(27)28)18-10-8-17(9-11-18)13-26-20(7-2)25-21-14(3)12-15(4)24-22(21)26/h8-12,16,19H,6-7,13H2,1-5H3,(H,27,28)
InChIKeyPEKLLUDLYFSROW-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.87
Rot. Bonds7

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

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid (PubChem CID 10643455) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid
PubChem CID10643455
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC)C(C)C(=O)O)cc1
InChIInChI=1S/C23H29N3O2/c1-6-19(16(5)23(27)28)18-10-8-17(9-11-18)13-26-20(7-2)25-21-14(3)12-15(4)24-22(21)26/h8-12,16,19H,6-7,13H2,1-5H3,(H,27,28)
InChIKeyPEKLLUDLYFSROW-UHFFFAOYSA-N
XLogP4.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid?
The IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid (CID 10643455) is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid.
What is the SMILES notation for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid?
The canonical SMILES for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC)C(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid?
The InChIKey is PEKLLUDLYFSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-6-19(16(5)23(27)28)18-10-8-17(9-11-18)13-26-20(7-2)25-21-14(3)12-15(4)24-22(21)26/h8-12,16,19H,6-7,13H2,1-5H3,(H,27,28).
What are the key properties of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid?
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 10643455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).