3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid

C33H32ClN7O6 — CID 156575529

About 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid

3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid (PubChem CID 156575529) has the molecular formula C33H32ClN7O6 and a molecular weight of 658.12 g/mol. Its IUPAC name is 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid
• PubChem CID: 156575529
• Molecular Formula: C33H32ClN7O6
• Molecular Weight: 658.12 g/mol
• Exact Mass: 657.21
• IUPAC Name: 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid
• SMILES: Cc1c(NC(=O)c2cc3c(cn2)CN(C2(C(=O)O)COC2)O3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
• InChI: InChI=1S/C33H32ClN7O6/c1-18-20(21-7-5-9-23(28(21)34)38-31(43)29-36-25-15-39(2)11-10-26(25)40(29)3)6-4-8-22(18)37-30(42)24-12-27-19(13-35-24)14-41(47-27)33(32(44)45)16-46-17-33/h4-9,12-13H,10-11,14-17H2,1-3H3,(H,37,42)(H,38,43)(H,44,45)
• InChIKey: CJKISCJLWCMCSU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 151.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.12
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid (CID 156575529) is 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid.

What is the SMILES notation for 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid?

The canonical SMILES for 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid is Cc1c(NC(=O)c2cc3c(cn2)CN(C2(C(=O)O)COC2)O3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.

What is the InChIKey of 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid?

The InChIKey is CJKISCJLWCMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O6/c1-18-20(21-7-5-9-23(28(21)34)38-31(43)29-36-25-15-39(2)11-10-26(25)40(29)3)6-4-8-22(18)37-30(42)24-12-27-19(13-35-24)14-41(47-27)33(32(44)45)16-46-17-33/h4-9,12-13H,10-11,14-17H2,1-3H3,(H,37,42)(H,38,43)(H,44,45).

What are the key properties of 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid?

3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid has a molecular weight of 658.12 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-3H-[1,2]oxazolo[4,5-c]pyridin-2-yl]oxetane-3-carboxylic acid is sourced from PubChem (CID 156575529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).