2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C28H19ClF4N6O4 — CID 155190460

About 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 155190460) has the molecular formula C28H19ClF4N6O4 and a molecular weight of 614.94 g/mol. Its IUPAC name is 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 155190460
• Molecular Formula: C28H19ClF4N6O4
• Molecular Weight: 614.94 g/mol
• Exact Mass: 614.11
• IUPAC Name: 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ncc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C28H19ClF4N6O4/c29-14-7-19(32)23(34-9-14)12-43-27-20(33)10-35-25(38-27)16-8-17(30)13(5-18(16)31)6-24-36-21-1-2-22(28(40)41)37-26(21)39(24)11-15-3-4-42-15/h1-2,5,7-10,15H,3-4,6,11-12H2,(H,40,41)/t15-/m0/s1
• InChIKey: FTDMZONNPJRYKJ-HNNXBMFYSA-N
• XLogP: 5.15
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.94
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 155190460) is 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ncc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is FTDMZONNPJRYKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H19ClF4N6O4/c29-14-7-19(32)23(34-9-14)12-43-27-20(33)10-35-25(38-27)16-8-17(30)13(5-18(16)31)6-24-36-21-1-2-22(28(40)41)37-26(21)39(24)11-15-3-4-42-15/h1-2,5,7-10,15H,3-4,6,11-12H2,(H,40,41)/t15-/m0/s1.

What are the key properties of 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 614.94 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155190460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).