3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid

C25H29ClN6O4 — CID 71492949

About 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid

3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid (PubChem CID 71492949) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid
• PubChem CID: 71492949
• Molecular Formula: C25H29ClN6O4
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid
• SMILES: CN(C)C(=O)N1CCC(Oc2nc3nc(-c4ccc(NC5CC(C(=O)O)C5)cc4)c(Cl)cc3[nH]2)CC1
• InChI: InChI=1S/C25H29ClN6O4/c1-31(2)25(35)32-9-7-18(8-10-32)36-24-28-20-13-19(26)21(29-22(20)30-24)14-3-5-16(6-4-14)27-17-11-15(12-17)23(33)34/h3-6,13,15,17-18,27H,7-12H2,1-2H3,(H,33,34)(H,28,29,30)
• InChIKey: WWDHEZZBSSBDEV-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid (CID 71492949) is 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid is CN(C)C(=O)N1CCC(Oc2nc3nc(-c4ccc(NC5CC(C(=O)O)C5)cc4)c(Cl)cc3[nH]2)CC1.

What is the InChIKey of 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid?

The InChIKey is WWDHEZZBSSBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-31(2)25(35)32-9-7-18(8-10-32)36-24-28-20-13-19(26)21(29-22(20)30-24)14-3-5-16(6-4-14)27-17-11-15(12-17)23(33)34/h3-6,13,15,17-18,27H,7-12H2,1-2H3,(H,33,34)(H,28,29,30).

What are the key properties of 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid?

3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid has a molecular weight of 513.00 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-chloro-2-[1-(dimethylcarbamoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 71492949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).