5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H25F4N9O — CID 171552014

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171552014) 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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171552014
• 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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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)C[C@@H]2F)nn2cc(F)c(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
• InChI: InChI=1S/C23H25F4N9O/c1-11-29-16-4-3-15(30-22(16)35(11)8-18(26)27)19-14(25)6-36-20(19)21(28-2)32-23(33-36)31-17-7-34(5-13(17)24)12-9-37-10-12/h3-4,6,12-13,17-18H,5,7-10H2,1-2H3,(H2,28,31,32,33)/t13-,17+/m0/s1
• InChIKey: NWJJJIQADLPJID-SUMWQHHRSA-N
• XLogP: 2.73
• 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	2.73
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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171552014) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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)C[C@@H]2F)nn2cc(F)c(-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is NWJJJIQADLPJID-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H25F4N9O/c1-11-29-16-4-3-15(30-22(16)35(11)8-18(26)27)19-14(25)6-36-20(19)21(28-2)32-23(33-36)31-17-7-34(5-13(17)24)12-9-37-10-12/h3-4,6,12-13,17-18H,5,7-10H2,1-2H3,(H2,28,31,32,33)/t13-,17+/m0/s1.

What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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 2.73, 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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-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 171552014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).