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

C23H24F4N8O2 — CID 176803826

About 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]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)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803826) has the molecular formula C23H24F4N8O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]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)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803826
• Molecular Formula: C23H24F4N8O2
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]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@H](C)C(F)F)c4c3)c12
• InChI: InChI=1S/C23H24F4N8O2/c1-11(20(24)25)35-17-5-12(3-4-16(17)30-32-35)18-14(6-34-19(18)21(36-2)29-22(28)31-34)15-7-33(10-23(15,26)27)13-8-37-9-13/h3-6,11,13,15,20H,7-10H2,1-2H3,(H2,28,31)/t11-,15+/m1/s1
• InChIKey: OTNCGFNMGMRUIZ-ABAIWWIYSA-N
• XLogP: 2.99
• TPSA: 108.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	2.99
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)-1,1-difluoropropan-2-yl]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)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803826) is 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]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)-1,1-difluoropropan-2-yl]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)-1,1-difluoropropan-2-yl]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@H](C)C(F)F)c4c3)c12.

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

The InChIKey is OTNCGFNMGMRUIZ-ABAIWWIYSA-N. The full InChI is InChI=1S/C23H24F4N8O2/c1-11(20(24)25)35-17-5-12(3-4-16(17)30-32-35)18-14(6-34-19(18)21(36-2)29-22(28)31-34)15-7-33(10-23(15,26)27)13-8-37-9-13/h3-6,11,13,15,20H,7-10H2,1-2H3,(H2,28,31)/t11-,15+/m1/s1.

What are the key properties of 6-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-[3-[(2R)-1,1-difluoropropan-2-yl]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)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 520.49 g/mol, XLogP of 2.99, 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)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).