2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C19H19F3N6O2 — CID 169117092

IUPAC2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCc1ccc(-c2ccc3cnc(N[C@@H]4CCN(C(=O)C(F)(F)F)C[C@H]4O)nn23)nc1
InChIInChI=1S/C19H19F3N6O2/c1-11-2-4-13(23-8-11)15-5-3-12-9-24-18(26-28(12)15)25-14-6-7-27(10-16(14)29)17(30)19(20,21)22/h2-5,8-9,14,16,29H,6-7,10H2,1H3,(H,25,26)/t14-,16-/m1/s1
InChIKeyVDVXRTKWJIEUFW-GDBMZVCRSA-N
MW420.40 g/mol
LogP2.04
Rot. Bonds3

About 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 169117092) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID169117092
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCc1ccc(-c2ccc3cnc(N[C@@H]4CCN(C(=O)C(F)(F)F)C[C@H]4O)nn23)nc1
InChIInChI=1S/C19H19F3N6O2/c1-11-2-4-13(23-8-11)15-5-3-12-9-24-18(26-28(12)15)25-14-6-7-27(10-16(14)29)17(30)19(20,21)22/h2-5,8-9,14,16,29H,6-7,10H2,1H3,(H,25,26)/t14-,16-/m1/s1
InChIKeyVDVXRTKWJIEUFW-GDBMZVCRSA-N
XLogP2.04
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-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)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 169117092) is 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(-c2ccc3cnc(N[C@@H]4CCN(C(=O)C(F)(F)F)C[C@H]4O)nn23)nc1.
What is the InChIKey of 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is VDVXRTKWJIEUFW-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-11-2-4-13(23-8-11)15-5-3-12-9-24-18(26-28(12)15)25-14-6-7-27(10-16(14)29)17(30)19(20,21)22/h2-5,8-9,14,16,29H,6-7,10H2,1H3,(H,25,26)/t14-,16-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 420.40 g/mol, XLogP of 2.04, 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)-3-hydroxy-4-[[7-(5-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 169117092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).