5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H25F3N8O2 — CID 170642555

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642555) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170642555
• Molecular Formula: C23H25F3N8O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.21
• IUPAC Name: 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N[C@H]2CN(C3(C)COC3)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
• InChI: InChI=1S/C23H25F3N8O2/c1-23(11-36-12-23)32-8-15(24)17(9-32)27-22-28-21(35-2)20-14(5-6-33(20)30-22)13-3-4-16-18(7-13)34(31-29-16)10-19(25)26/h3-7,15,17,19H,8-12H2,1-2H3,(H,27,30)/t15-,17+/m1/s1
• InChIKey: RFOQFYNONFLJLP-WBVHZDCISA-N
• XLogP: 2.64
• TPSA: 94.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642555) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@H]2CN(C3(C)COC3)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is RFOQFYNONFLJLP-WBVHZDCISA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-23(11-36-12-23)32-8-15(24)17(9-32)27-22-28-21(35-2)20-14(5-6-33(20)30-22)13-3-4-16-18(7-13)34(31-29-16)10-19(25)26/h3-7,15,17,19H,8-12H2,1-2H3,(H,27,30)/t15-,17+/m1/s1.

What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 502.50 g/mol, XLogP of 2.64, 7 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)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).