5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C18H17F3N6O — CID 118084876

IUPAC5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2nc(N3CC4CCC(C3)O4)c3cccn3n2)cn1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-6-15(22)23-7-12(13)16-24-17(14-2-1-5-27(14)25-16)26-8-10-3-4-11(9-26)28-10/h1-2,5-7,10-11H,3-4,8-9H2,(H2,22,23)
InChIKeyNJVAVAXGWKHUNW-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.76
Rot. Bonds2

About 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 118084876) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID118084876
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2nc(N3CC4CCC(C3)O4)c3cccn3n2)cn1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-6-15(22)23-7-12(13)16-24-17(14-2-1-5-27(14)25-16)26-8-10-3-4-11(9-26)28-10/h1-2,5-7,10-11H,3-4,8-9H2,(H2,22,23)
InChIKeyNJVAVAXGWKHUNW-UHFFFAOYSA-N
XLogP2.76
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 118084876) is 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is Nc1cc(C(F)(F)F)c(-c2nc(N3CC4CCC(C3)O4)c3cccn3n2)cn1.
What is the InChIKey of 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NJVAVAXGWKHUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)13-6-15(22)23-7-12(13)16-24-17(14-2-1-5-27(14)25-16)26-8-10-3-4-11(9-26)28-10/h1-2,5-7,10-11H,3-4,8-9H2,(H2,22,23).
What are the key properties of 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 390.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118084876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).