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

C29H25F2N7O2S — CID 158172305

About 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 158172305) has the molecular formula C29H25F2N7O2S and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 158172305
• Molecular Formula: C29H25F2N7O2S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nccs4)c3OC)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1
• InChI: InChI=1S/C29H25F2N7O2S/c1-32-22-10-5-7-17(34-22)15-18-16-21(36-20-9-6-8-19(25(20)39-2)29-33-12-14-41-29)24-27(35-18)38(28(37-24)26(30)31)23-11-3-4-13-40-23/h5-10,12,14,16,23,26H,3-4,11,13,15H2,2H3,(H,35,36)
• InChIKey: PFSMBWNHFWHMKO-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 91.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 158172305) is 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nccs4)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-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is PFSMBWNHFWHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2S/c1-32-22-10-5-7-17(34-22)15-18-16-21(36-20-9-6-8-19(25(20)39-2)29-33-12-14-41-29)24-27(35-18)38(28(37-24)26(30)31)23-11-3-4-13-40-23/h5-10,12,14,16,23,26H,3-4,11,13,15H2,2H3,(H,35,36).

What are the key properties of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 573.63 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 158172305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).