5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

C27H21FN4O4 — CID 118965110

About 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 118965110) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 118965110
• Molecular Formula: C27H21FN4O4
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.15
• IUPAC Name: 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
• SMILES: COc1ncccc1-c1ccc(-c2nc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2CF)cc1
• InChI: InChI=1S/C27H21FN4O4/c1-15-5-10-19(13-21(15)26(33)34)36-27-30-22-12-18(14-28)23(31-24(22)32-27)17-8-6-16(7-9-17)20-4-3-11-29-25(20)35-2/h3-13H,14H2,1-2H3,(H,33,34)(H,30,31,32)
• InChIKey: USSVBSJARRRVHF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (CID 118965110) is 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is COc1ncccc1-c1ccc(-c2nc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2CF)cc1.

What is the InChIKey of 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is USSVBSJARRRVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c1-15-5-10-19(13-21(15)26(33)34)36-27-30-22-12-18(14-28)23(31-24(22)32-27)17-8-6-16(7-9-17)20-4-3-11-29-25(20)35-2/h3-13H,14H2,1-2H3,(H,33,34)(H,30,31,32).

What are the key properties of 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 484.49 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 118965110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).