5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H23F4N9O — CID 171551572

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 171551572) has the molecular formula C23H23F4N9O and a molecular weight of 517.49 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 171551572
• Molecular Formula: C23H23F4N9O
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.20
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Cc1nc2ccc(-c3ccn4nc(/N=C5\CCN(C6COC6)CC5(F)F)nc(N)c34)nc2n1CC(F)F
• InChI: InChI=1S/C23H23F4N9O/c1-12-29-16-3-2-15(30-21(16)35(12)8-18(24)25)14-4-7-36-19(14)20(28)32-22(33-36)31-17-5-6-34(11-23(17,26)27)13-9-37-10-13/h2-4,7,13,18H,5-6,8-11H2,1H3,(H2,28,32,33)/b31-17+
• InChIKey: RWUPNCVWNSTMOC-KBVAKVRCSA-N
• XLogP: 3.11
• TPSA: 111.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 171551572) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1nc2ccc(-c3ccn4nc(/N=C5\CCN(C6COC6)CC5(F)F)nc(N)c34)nc2n1CC(F)F.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is RWUPNCVWNSTMOC-KBVAKVRCSA-N. The full InChI is InChI=1S/C23H23F4N9O/c1-12-29-16-3-2-15(30-21(16)35(12)8-18(24)25)14-4-7-36-19(14)20(28)32-22(33-36)31-17-5-6-34(11-23(17,26)27)13-9-37-10-13/h2-4,7,13,18H,5-6,8-11H2,1H3,(H2,28,32,33)/b31-17+.

What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 517.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 171551572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).