2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

C62H46F4N10O9 — CID 159163460

About 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 159163460) has the molecular formula C62H46F4N10O9 and a molecular weight of 1151.10 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 159163460
• Molecular Formula: C62H46F4N10O9
• Molecular Weight: 1151.10 g/mol
• Exact Mass: 1150.34
• IUPAC Name: 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)c(F)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Oc4nc5ccc(C(=O)OC)nc5n4CC4CCO4)c(F)c3)n2)c(F)c1
• InChI: InChI=1S/C31H23F2N5O5.C31H23F2N5O4/c1-34-20-8-6-19(22(32)15-20)17-42-28-5-3-4-24(35-28)18-7-11-27(23(33)14-18)43-31-37-25-9-10-26(30(39)40-2)36-29(25)38(31)16-21-12-13-41-21;1-34-21-8-7-20(24(33)15-21)17-42-29-4-2-3-25(36-29)19-6-5-18(23(32)13-19)14-28-35-26-9-10-27(31(39)40)37-30(26)38(28)16-22-11-12-41-22/h3-11,14-15,21H,12-13,16-17H2,2H3;2-10,13,15,22H,11-12,14,16-17H2,(H,39,40)
• InChIKey: KKTZLGSZMZCLGI-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 205.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.10
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (CID 159163460) is 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)c(F)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Oc4nc5ccc(C(=O)OC)nc5n4CC4CCO4)c(F)c3)n2)c(F)c1.

What is the InChIKey of 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is KKTZLGSZMZCLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N5O5.C31H23F2N5O4/c1-34-20-8-6-19(22(32)15-20)17-42-28-5-3-4-24(35-28)18-7-11-27(23(33)14-18)43-31-37-25-9-10-26(30(39)40-2)36-29(25)38(31)16-21-12-13-41-21;1-34-21-8-7-20(24(33)15-21)17-42-29-4-2-3-25(36-29)19-6-5-18(23(32)13-19)14-28-35-26-9-10-27(31(39)40)37-30(26)38(28)16-22-11-12-41-22/h3-11,14-15,21H,12-13,16-17H2,2H3;2-10,13,15,22H,11-12,14,16-17H2,(H,39,40).

What are the key properties of 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?

2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 1151.10 g/mol, XLogP of 12.25, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid;methyl 2-[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenoxy]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 159163460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).