7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H24F4N8O — CID 176803770

About 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803770) has the molecular formula C22H24F4N8O and a molecular weight of 495.50 g/mol. Its IUPAC name is 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803770
• Molecular Formula: C22H24F4N8O
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.22
• IUPAC Name: 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [2H]C([2H])([2H])N1CC[C@H](c2c(F)c(-c3ccc4nnn(C[C@@H](C)F)c4c3)c3c(OC)nc(N)nn23)C(F)(F)C1
• InChI: InChI=1S/C22H24F4N8O/c1-11(23)9-33-15-8-12(4-5-14(15)29-31-33)16-17(24)18(13-6-7-32(2)10-22(13,25)26)34-19(16)20(35-3)28-21(27)30-34/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H2,27,30)/t11-,13-/m1/s1/i2D3
• InChIKey: XXIZSSCFBBTLPG-KLCCFTAXSA-N
• XLogP: 3.28
• TPSA: 99.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803770) is 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-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 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [2H]C([2H])([2H])N1CC[C@H](c2c(F)c(-c3ccc4nnn(C[C@@H](C)F)c4c3)c3c(OC)nc(N)nn23)C(F)(F)C1.

What is the InChIKey of 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is XXIZSSCFBBTLPG-KLCCFTAXSA-N. The full InChI is InChI=1S/C22H24F4N8O/c1-11(23)9-33-15-8-12(4-5-14(15)29-31-33)16-17(24)18(13-6-7-32(2)10-22(13,25)26)34-19(16)20(35-3)28-21(27)30-34/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H2,27,30)/t11-,13-/m1/s1/i2D3.

What are the key properties of 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 495.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).