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

C14H17BrF4N4O2 — CID 169117736

IUPAC6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
SMILESCC(c1c(Br)c(F)c2cnc(N)nn12)C(F)(F)F.OC1CCCOC1
InChIInChI=1S/C9H7BrF4N4.C5H10O2/c1-3(9(12,13)14)7-5(10)6(11)4-2-16-8(15)17-18(4)7;6-5-2-1-3-7-4-5/h2-3H,1H3,(H2,15,17);5-6H,1-4H2
InChIKeyUKEYNMQTENLLTC-UHFFFAOYSA-N
MW429.21 g/mol
LogP3.04
Rot. Bonds1

About 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (PubChem CID 169117736) has the molecular formula C14H17BrF4N4O2 and a molecular weight of 429.21 g/mol. Its IUPAC name is 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.

Molecular Properties

Compound Name6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
PubChem CID169117736
Molecular FormulaC14H17BrF4N4O2
Molecular Weight429.21 g/mol
Exact Mass428.05
IUPAC Name6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
SMILESCC(c1c(Br)c(F)c2cnc(N)nn12)C(F)(F)F.OC1CCCOC1
InChIInChI=1S/C9H7BrF4N4.C5H10O2/c1-3(9(12,13)14)7-5(10)6(11)4-2-16-8(15)17-18(4)7;6-5-2-1-3-7-4-5/h2-3H,1H3,(H2,15,17);5-6H,1-4H2
InChIKeyUKEYNMQTENLLTC-UHFFFAOYSA-N
XLogP3.04
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol with MolForge

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Related Compounds

6-bromo-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117628
6-bromo-7-cyclopentyl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117443
5-fluoro-7-[4-methyl-5-(1,1,1-trifluoropropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117432
2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
CID 169117548
2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
CID 169116987
7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117261
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
7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117739
5-chloro-7-(3,3-difluorocyclopentyl)imidazo[5,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 176688923
5-chloro-7-spiro[2.3]hexan-5-ylimidazo[5,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 176688856
5-chloro-7-[1-(methylaminomethyl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 176688929
7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169116968

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The IUPAC name of 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (CID 169117736) is 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.
What is the SMILES notation for 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The canonical SMILES for 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is CC(c1c(Br)c(F)c2cnc(N)nn12)C(F)(F)F.OC1CCCOC1.
What is the InChIKey of 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The InChIKey is UKEYNMQTENLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4N4.C5H10O2/c1-3(9(12,13)14)7-5(10)6(11)4-2-16-8(15)17-18(4)7;6-5-2-1-3-7-4-5/h2-3H,1H3,(H2,15,17);5-6H,1-4H2.
What are the key properties of 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol has a molecular weight of 429.21 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-7-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is sourced from PubChem (CID 169117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).