5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

C28H25ClN4O4 — CID 163410027

About 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 163410027) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 163410027
• Molecular Formula: C28H25ClN4O4
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.16
• IUPAC Name: 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
• SMILES: CC(=O)N[C@H]1CC=C(c2ccc(-c3nc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1
• InChIKey: DYYYOJWTTPYOIK-FQEVSTJZSA-N
• XLogP: 6.15
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid (CID 163410027) is 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is CC(=O)N[C@H]1CC=C(c2ccc(-c3nc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)CC1.

What is the InChIKey of 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is DYYYOJWTTPYOIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1.

What are the key properties of 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid?

5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 516.99 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[(4R)-4-acetamidocyclohexen-1-yl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 163410027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).