2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone

C19H15F7N6O2 — CID 170060503

IUPAC2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(C(F)(F)F)cn4)n3n2)[C@H](O)C1)C(F)(F)F
InChIInChI=1S/C19H15F7N6O2/c20-10-5-13(11-2-1-9(6-27-11)18(21,22)23)32-14(10)7-28-17(30-32)29-12-3-4-31(8-15(12)33)16(34)19(24,25)26/h1-2,5-7,12,15,33H,3-4,8H2,(H,29,30)/t12-,15-/m1/s1
InChIKeyXDWDTJUWFTUGKZ-IUODEOHRSA-N
MW492.36 g/mol
LogP2.89
Rot. Bonds3

About 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 170060503) has the molecular formula C19H15F7N6O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone
PubChem CID170060503
Molecular FormulaC19H15F7N6O2
Molecular Weight492.36 g/mol
Exact Mass492.11
IUPAC Name2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(C(F)(F)F)cn4)n3n2)[C@H](O)C1)C(F)(F)F
InChIInChI=1S/C19H15F7N6O2/c20-10-5-13(11-2-1-9(6-27-11)18(21,22)23)32-14(10)7-28-17(30-32)29-12-3-4-31(8-15(12)33)16(34)19(24,25)26/h1-2,5-7,12,15,33H,3-4,8H2,(H,29,30)/t12-,15-/m1/s1
InChIKeyXDWDTJUWFTUGKZ-IUODEOHRSA-N
XLogP2.89
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone (CID 170060503) is 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone is O=C(N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(C(F)(F)F)cn4)n3n2)[C@H](O)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is XDWDTJUWFTUGKZ-IUODEOHRSA-N. The full InChI is InChI=1S/C19H15F7N6O2/c20-10-5-13(11-2-1-9(6-27-11)18(21,22)23)32-14(10)7-28-17(30-32)29-12-3-4-31(8-15(12)33)16(34)19(24,25)26/h1-2,5-7,12,15,33H,3-4,8H2,(H,29,30)/t12-,15-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 492.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 170060503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).