2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid

C23H22N4O2 — CID 44320733

IUPAC2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=CC=N4)C(=O)O)N=C(C=C2C)C
InChIInChI=1S/C23H22N4O2/c1-4-19-26-20-14(2)12-15(3)25-22(20)27(19)13-16-7-9-17(10-8-16)21-18(23(28)29)6-5-11-24-21/h5-12H,4,13H2,1-3H3,(H,28,29)
InChIKeyWNOVNRNMKSZCHV-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.00
Rot. Bonds5

About 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid

2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid (PubChem CID 44320733) has the molecular formula C23H22N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
PubChem CID44320733
Molecular FormulaC23H22N4O2
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=CC=N4)C(=O)O)N=C(C=C2C)C
InChIInChI=1S/C23H22N4O2/c1-4-19-26-20-14(2)12-15(3)25-22(20)27(19)13-16-7-9-17(10-8-16)21-18(23(28)29)6-5-11-24-21/h5-12H,4,13H2,1-3H3,(H,28,29)
InChIKeyWNOVNRNMKSZCHV-UHFFFAOYSA-N
XLogP4.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity565

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid?
The IUPAC name of 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid (CID 44320733) is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid?
The canonical SMILES for 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid is CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=CC=N4)C(=O)O)N=C(C=C2C)C.
What is the InChIKey of 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid?
The InChIKey is WNOVNRNMKSZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-4-19-26-20-14(2)12-15(3)25-22(20)27(19)13-16-7-9-17(10-8-16)21-18(23(28)29)6-5-11-24-21/h5-12H,4,13H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid?
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid has a molecular weight of 386.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid is sourced from PubChem (CID 44320733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).