5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H26F3N7O2 — CID 177156164

About 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156164) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 177156164
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N[C@@H]2CN(C3COC3)CC2(C)F)nn2ccc(-c3cc(F)c4ncn(CCF)c4c3)c12
• InChI: InChI=1S/C24H26F3N7O2/c1-24(27)12-33(15-10-36-11-15)9-19(24)29-23-30-22(35-2)21-16(3-5-34(21)31-23)14-7-17(26)20-18(8-14)32(6-4-25)13-28-20/h3,5,7-8,13,15,19H,4,6,9-12H2,1-2H3,(H,29,31)/t19-,24?/m1/s1
• InChIKey: SQYOVDIDKPSTCM-PHSANKKPSA-N
• XLogP: 3.09
• TPSA: 81.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156164) is 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CN(C3COC3)CC2(C)F)nn2ccc(-c3cc(F)c4ncn(CCF)c4c3)c12.

What is the InChIKey of 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is SQYOVDIDKPSTCM-PHSANKKPSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-24(27)12-33(15-10-36-11-15)9-19(24)29-23-30-22(35-2)21-16(3-5-34(21)31-23)14-7-17(26)20-18(8-14)32(6-4-25)13-28-20/h3,5,7-8,13,15,19H,4,6,9-12H2,1-2H3,(H,29,31)/t19-,24?/m1/s1.

What are the key properties of 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 501.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).