2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C30H26ClFN6O4 — CID 167388909

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388909) has the molecular formula C30H26ClFN6O4 and a molecular weight of 589.03 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388909
• Molecular Formula: C30H26ClFN6O4
• Molecular Weight: 589.03 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(c4ccnc5nc(Cc6ccc(Cl)cc6F)oc45)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C30H26ClFN6O4/c31-19-2-1-18(22(32)14-19)13-26-36-28-27(42-26)21(5-9-33-28)17-6-10-37(11-7-17)16-25-34-23-3-4-24(30(39)40)35-29(23)38(25)15-20-8-12-41-20/h1-6,9,14,20H,7-8,10-13,15-16H2,(H,39,40)/t20-/m0/s1
• InChIKey: GURJTYPTAHOFSN-FQEVSTJZSA-N
• XLogP: 5.13
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388909) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4ccnc5nc(Cc6ccc(Cl)cc6F)oc45)CC3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is GURJTYPTAHOFSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26ClFN6O4/c31-19-2-1-18(22(32)14-19)13-26-36-28-27(42-26)21(5-9-33-28)17-6-10-37(11-7-17)16-25-34-23-3-4-24(30(39)40)35-29(23)38(25)15-20-8-12-41-20/h1-6,9,14,20H,7-8,10-13,15-16H2,(H,39,40)/t20-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 589.03 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).