2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

C31H37ClN4O4 — CID 90160658

About 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (PubChem CID 90160658) has the molecular formula C31H37ClN4O4 and a molecular weight of 565.11 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
• PubChem CID: 90160658
• Molecular Formula: C31H37ClN4O4
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
• SMILES: CC(C)C(=O)N1CC=C(c2ccc(-c3nc4nc(OC5CCC(C(C)(C)C(=O)O)CC5)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C31H37ClN4O4/c1-18(2)28(37)36-15-13-20(14-16-36)19-5-7-21(8-6-19)26-24(32)17-25-27(34-26)35-30(33-25)40-23-11-9-22(10-12-23)31(3,4)29(38)39/h5-8,13,17-18,22-23H,9-12,14-16H2,1-4H3,(H,38,39)(H,33,34,35)
• InChIKey: BJRHAWCOQDDPQR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (CID 90160658) is 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is CC(C)C(=O)N1CC=C(c2ccc(-c3nc4nc(OC5CCC(C(C)(C)C(=O)O)CC5)[nH]c4cc3Cl)cc2)CC1.

What is the InChIKey of 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?

The InChIKey is BJRHAWCOQDDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O4/c1-18(2)28(37)36-15-13-20(14-16-36)19-5-7-21(8-6-19)26-24(32)17-25-27(34-26)35-30(33-25)40-23-11-9-22(10-12-23)31(3,4)29(38)39/h5-8,13,17-18,22-23H,9-12,14-16H2,1-4H3,(H,38,39)(H,33,34,35).

What are the key properties of 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?

2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 565.11 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 90160658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).