5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C17H18F3N9 — CID 171733663

IUPAC5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC(C)(F)CNc1nc(N)c2c(-c3ccc4nnn(CC(F)F)c4n3)ccn2n1
InChIInChI=1S/C17H18F3N9/c1-17(2,20)8-22-16-24-14(21)13-9(5-6-28(13)26-16)10-3-4-11-15(23-10)29(27-25-11)7-12(18)19/h3-6,12H,7-8H2,1-2H3,(H3,21,22,24,26)
InChIKeyDILGIAUBJROWAU-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.54
Rot. Bonds6

About 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733663) has the molecular formula C17H18F3N9 and a molecular weight of 405.39 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171733663
Molecular FormulaC17H18F3N9
Molecular Weight405.39 g/mol
Exact Mass405.16
IUPAC Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC(C)(F)CNc1nc(N)c2c(-c3ccc4nnn(CC(F)F)c4n3)ccn2n1
InChIInChI=1S/C17H18F3N9/c1-17(2,20)8-22-16-24-14(21)13-9(5-6-28(13)26-16)10-3-4-11-15(23-10)29(27-25-11)7-12(18)19/h3-6,12H,7-8H2,1-2H3,(H3,21,22,24,26)
InChIKeyDILGIAUBJROWAU-UHFFFAOYSA-N
XLogP2.54
TPSA111.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733663) is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC(C)(F)CNc1nc(N)c2c(-c3ccc4nnn(CC(F)F)c4n3)ccn2n1.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is DILGIAUBJROWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N9/c1-17(2,20)8-22-16-24-14(21)13-9(5-6-28(13)26-16)10-3-4-11-15(23-10)29(27-25-11)7-12(18)19/h3-6,12H,7-8H2,1-2H3,(H3,21,22,24,26).
What are the key properties of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 405.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).