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

C24H27F3N8O2 — CID 176803891

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

6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803891) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803891
• Molecular Formula: C24H27F3N8O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.22
• IUPAC Name: 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N)nn2cc([C@H]3CCN(C4COC4)CC3(F)F)c(-c3ccc4nnn(C[C@H](C)F)c4c3)c12
• InChI: InChI=1S/C24H27F3N8O2/c1-13(25)8-34-19-7-14(3-4-18(19)30-32-34)20-16(9-35-21(20)22(36-2)29-23(28)31-35)17-5-6-33(12-24(17,26)27)15-10-37-11-15/h3-4,7,9,13,15,17H,5-6,8,10-12H2,1-2H3,(H2,28,31)/t13-,17+/m0/s1
• InChIKey: CSMSNTXUFDCLGZ-SUMWQHHRSA-N
• XLogP: 2.91
• 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	516.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803891) is 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

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

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

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

The InChIKey is CSMSNTXUFDCLGZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-13(25)8-34-19-7-14(3-4-18(19)30-32-34)20-16(9-35-21(20)22(36-2)29-23(28)31-35)17-5-6-33(12-24(17,26)27)15-10-37-11-15/h3-4,7,9,13,15,17H,5-6,8,10-12H2,1-2H3,(H2,28,31)/t13-,17+/m0/s1.

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

6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 516.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-[(2S)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).