2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C29H26F2N8O3 — CID 157256639

About 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 157256639) has the molecular formula C29H26F2N8O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 157256639
• Molecular Formula: C29H26F2N8O3
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4noc(C)n4)c3OC)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1
• InChI: InChI=1S/C29H26F2N8O3/c1-16-33-27(38-42-16)19-9-7-10-20(25(19)40-3)36-21-15-18(14-17-8-6-11-22(32-2)34-17)35-28-24(21)37-29(26(30)31)39(28)23-12-4-5-13-41-23/h6-11,15,23,26H,4-5,12-14H2,1,3H3,(H,35,36)
• InChIKey: JOKVXXRHGMGQEP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 117.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 157256639) is 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4noc(C)n4)c3OC)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1.

What is the InChIKey of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is JOKVXXRHGMGQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O3/c1-16-33-27(38-42-16)19-9-7-10-20(25(19)40-3)36-21-15-18(14-17-8-6-11-22(32-2)34-17)35-28-24(21)37-29(26(30)31)39(28)23-12-4-5-13-41-23/h6-11,15,23,26H,4-5,12-14H2,1,3H3,(H,35,36).

What are the key properties of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 572.58 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 157256639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).