2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid

C29H29ClFN5O4 — CID 153374125

About 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid

2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 153374125) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 153374125
• Molecular Formula: C29H29ClFN5O4
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: COCCn1c(C2CC23CCN(c2cccc(OCc4ccc(Cl)cc4F)n2)CC3)nc2ncc(C(=O)O)cc21
• InChI: InChI=1S/C29H29ClFN5O4/c1-39-12-11-36-23-13-19(28(37)38)16-32-26(23)34-27(36)21-15-29(21)7-9-35(10-8-29)24-3-2-4-25(33-24)40-17-18-5-6-20(30)14-22(18)31/h2-6,13-14,16,21H,7-12,15,17H2,1H3,(H,37,38)
• InChIKey: AARGWJJTTNDDCH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?

The IUPAC name of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (CID 153374125) is 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?

The canonical SMILES for 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is COCCn1c(C2CC23CCN(c2cccc(OCc4ccc(Cl)cc4F)n2)CC3)nc2ncc(C(=O)O)cc21.

What is the InChIKey of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?

The InChIKey is AARGWJJTTNDDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-39-12-11-36-23-13-19(28(37)38)16-32-26(23)34-27(36)21-15-29(21)7-9-35(10-8-29)24-3-2-4-25(33-24)40-17-18-5-6-20(30)14-22(18)31/h2-6,13-14,16,21H,7-12,15,17H2,1H3,(H,37,38).

What are the key properties of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?

2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 566.03 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 153374125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).