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

C27H26N4O2 — CID 10575014

IUPAC2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C#N)C(=O)O)cc1
InChIInChI=1S/C27H26N4O2/c1-4-23-30-25-17(2)14-18(3)29-26(25)31(23)16-19-10-12-21(13-11-19)24(22(15-28)27(32)33)20-8-6-5-7-9-20/h5-14,22,24H,4,16H2,1-3H3,(H,32,33)
InChIKeyTURBSGRQDCXYTO-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.02
Rot. Bonds7

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

2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (PubChem CID 10575014) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
PubChem CID10575014
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C#N)C(=O)O)cc1
InChIInChI=1S/C27H26N4O2/c1-4-23-30-25-17(2)14-18(3)29-26(25)31(23)16-19-10-12-21(13-11-19)24(22(15-28)27(32)33)20-8-6-5-7-9-20/h5-14,22,24H,4,16H2,1-3H3,(H,32,33)
InChIKeyTURBSGRQDCXYTO-UHFFFAOYSA-N
XLogP5.02
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (CID 10575014) is 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is TURBSGRQDCXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-4-23-30-25-17(2)14-18(3)29-26(25)31(23)16-19-10-12-21(13-11-19)24(22(15-28)27(32)33)20-8-6-5-7-9-20/h5-14,22,24H,4,16H2,1-3H3,(H,32,33).
What are the key properties of 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 438.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 10575014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).