5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H25F4N9O — CID 171733818

About 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733818) has the molecular formula C23H25F4N9O and a molecular weight of 519.51 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171733818
• Molecular Formula: C23H25F4N9O
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.21
• IUPAC Name: 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CNc1nc(NC2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4ncn(CC(F)F)c4n3)c12
• InChI: InChI=1S/C23H25F4N9O/c1-28-20-19-14(15-2-3-16-21(30-15)35(12-29-16)8-18(24)25)4-7-36(19)33-22(32-20)31-17-5-6-34(11-23(17,26)27)13-9-37-10-13/h2-4,7,12-13,17-18H,5-6,8-11H2,1H3,(H2,28,31,32,33)
• InChIKey: REHFPXSUEUUJJR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 97.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733818) is 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(NC2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4ncn(CC(F)F)c4n3)c12.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is REHFPXSUEUUJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N9O/c1-28-20-19-14(15-2-3-16-21(30-15)35(12-29-16)8-18(24)25)4-7-36(19)33-22(32-20)31-17-5-6-34(11-23(17,26)27)13-9-37-10-13/h2-4,7,12-13,17-18H,5-6,8-11H2,1H3,(H2,28,31,32,33).

What are the key properties of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 519.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).