5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

C18H25F4N5O2 — CID 169117104

About 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (PubChem CID 169117104) has the molecular formula C18H25F4N5O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.

Molecular Properties

• Compound Name: 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
• PubChem CID: 169117104
• Molecular Formula: C18H25F4N5O2
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.19
• IUPAC Name: 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
• SMILES: Nc1ncc2c(F)cc(C3CCN(CC(F)(F)F)CC3)n2n1.OC1CCCOC1
• InChI: InChI=1S/C13H15F4N5.C5H10O2/c14-9-5-10(22-11(9)6-19-12(18)20-22)8-1-3-21(4-2-8)7-13(15,16)17;6-5-2-1-3-7-4-5/h5-6,8H,1-4,7H2,(H2,18,20);5-6H,1-4H2
• InChIKey: YZCDAQGGMYAIKS-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?

The IUPAC name of 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (CID 169117104) is 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.

What is the SMILES notation for 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?

The canonical SMILES for 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is Nc1ncc2c(F)cc(C3CCN(CC(F)(F)F)CC3)n2n1.OC1CCCOC1.

What is the InChIKey of 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?

The InChIKey is YZCDAQGGMYAIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N5.C5H10O2/c14-9-5-10(22-11(9)6-19-12(18)20-22)8-1-3-21(4-2-8)7-13(15,16)17;6-5-2-1-3-7-4-5/h5-6,8H,1-4,7H2,(H2,18,20);5-6H,1-4H2.

What are the key properties of 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?

5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol has a molecular weight of 419.42 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is sourced from PubChem (CID 169117104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).