7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

C21H26F2N4O2 — CID 169117261

IUPAC7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
SMILESCC(C)(C)c1ccc(-c2cc(F)c3cnc(N)nn23)c(F)c1.OC1CCCOC1
InChIInChI=1S/C16H16F2N4.C5H10O2/c1-16(2,3)9-4-5-10(11(17)6-9)13-7-12(18)14-8-20-15(19)21-22(13)14;6-5-2-1-3-7-4-5/h4-8H,1-3H3,(H2,19,21);5-6H,1-4H2
InChIKeyPTOVPUWDUSZPHT-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.71
Rot. Bonds1

About 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (PubChem CID 169117261) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.

Molecular Properties

Compound Name7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
PubChem CID169117261
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
SMILESCC(C)(C)c1ccc(-c2cc(F)c3cnc(N)nn23)c(F)c1.OC1CCCOC1
InChIInChI=1S/C16H16F2N4.C5H10O2/c1-16(2,3)9-4-5-10(11(17)6-9)13-7-12(18)14-8-20-15(19)21-22(13)14;6-5-2-1-3-7-4-5/h4-8H,1-3H3,(H2,19,21);5-6H,1-4H2
InChIKeyPTOVPUWDUSZPHT-UHFFFAOYSA-N
XLogP3.71
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
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-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
CID 169117343
6-bromo-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117628
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
6-bromo-7-cyclopentyl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117443
7-[5-(2,2-difluoroethyl)-3-fluoro-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117235
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
7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169116968
7-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117498
7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite
CID 176688206

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The IUPAC name of 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (CID 169117261) is 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.
What is the SMILES notation for 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The canonical SMILES for 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is CC(C)(C)c1ccc(-c2cc(F)c3cnc(N)nn23)c(F)c1.OC1CCCOC1.
What is the InChIKey of 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The InChIKey is PTOVPUWDUSZPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4.C5H10O2/c1-16(2,3)9-4-5-10(11(17)6-9)13-7-12(18)14-8-20-15(19)21-22(13)14;6-5-2-1-3-7-4-5/h4-8H,1-3H3,(H2,19,21);5-6H,1-4H2.
What are the key properties of 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol has a molecular weight of 404.46 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is sourced from PubChem (CID 169117261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).