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

C23H25F4N9O — CID 171551481

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

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551481) has the molecular formula C23H25F4N9O and a molecular weight of 519.51 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551481
• Molecular Formula: C23H25F4N9O
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.21
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CNc1nc(N[C@@H]2CN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
• InChI: InChI=1S/C23H25F4N9O/c1-12-29-16-4-3-15(30-21(16)35(12)8-18(24)25)14-5-6-36-19(14)20(28-2)32-22(33-36)31-17-7-34(11-23(17,26)27)13-9-37-10-13/h3-6,13,17-18H,7-11H2,1-2H3,(H2,28,31,32,33)/t17-/m1/s1
• InChIKey: DIROFVVBPHDZAZ-QGZVFWFLSA-N
• XLogP: 2.89
• 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	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551481) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-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)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(N[C@@H]2CN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.

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

The InChIKey is DIROFVVBPHDZAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25F4N9O/c1-12-29-16-4-3-15(30-21(16)35(12)8-18(24)25)14-5-6-36-19(14)20(28-2)32-22(33-36)31-17-7-34(11-23(17,26)27)13-9-37-10-13/h3-6,13,17-18H,7-11H2,1-2H3,(H2,28,31,32,33)/t17-/m1/s1.

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

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-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 2.89, 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)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).