6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H25F3N8O2 — CID 176803628

About 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803628) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803628
• Molecular Formula: C23H25F3N8O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.21
• IUPAC Name: 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N)nn2cc([C@@H]3CN(C4COC4)CC3(F)F)c(-c3ccc4nnn(C[C@@H](C)F)c4c3)c12
• InChI: InChI=1S/C23H25F3N8O2/c1-12(24)6-33-18-5-13(3-4-17(18)29-31-33)19-15(7-34-20(19)21(35-2)28-22(27)30-34)16-8-32(11-23(16,25)26)14-9-36-10-14/h3-5,7,12,14,16H,6,8-11H2,1-2H3,(H2,27,30)/t12-,16+/m1/s1
• InChIKey: VYWRDTKWJODLIU-WBMJQRKESA-N
• XLogP: 2.52
• TPSA: 108.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803628) is 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N)nn2cc([C@@H]3CN(C4COC4)CC3(F)F)c(-c3ccc4nnn(C[C@@H](C)F)c4c3)c12.

What is the InChIKey of 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is VYWRDTKWJODLIU-WBMJQRKESA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-12(24)6-33-18-5-13(3-4-17(18)29-31-33)19-15(7-34-20(19)21(35-2)28-22(27)30-34)16-8-32(11-23(16,25)26)14-9-36-10-14/h3-5,7,12,14,16H,6,8-11H2,1-2H3,(H2,27,30)/t12-,16+/m1/s1.

What are the key properties of 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 502.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).