2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C29H22ClF2N5O4 — CID 155190584

About 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 155190584) has the molecular formula C29H22ClF2N5O4 and a molecular weight of 577.98 g/mol. Its IUPAC name is 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 155190584
• Molecular Formula: C29H22ClF2N5O4
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.13
• IUPAC Name: 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-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(-c4cccc(OCc5ccc(Cl)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C29H22ClF2N5O4/c30-17-4-5-18(33-13-17)15-41-27-3-1-2-23(35-27)20-12-21(31)16(10-22(20)32)11-26-34-24-6-7-25(29(38)39)36-28(24)37(26)14-19-8-9-40-19/h1-7,10,12-13,19H,8-9,11,14-15H2,(H,38,39)/t19-/m0/s1
• InChIKey: MTFKGFKLJBVFOS-IBGZPJMESA-N
• XLogP: 5.48
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 155190584) is 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-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-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-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(-c4cccc(OCc5ccc(Cl)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is MTFKGFKLJBVFOS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H22ClF2N5O4/c30-17-4-5-18(33-13-17)15-41-27-3-1-2-23(35-27)20-12-21(31)16(10-22(20)32)11-26-34-24-6-7-25(29(38)39)36-28(24)37(26)14-19-8-9-40-19/h1-7,10,12-13,19H,8-9,11,14-15H2,(H,38,39)/t19-/m0/s1.

What are the key properties of 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 577.98 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155190584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).