N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H20F7N7O — CID 129216485

IUPACN-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1ncnc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)c1F
InChIInChI=1S/C21H20F7N7O/c1-10-15(22)18(30-9-29-10)34-6-11-2-3-12(7-34)16(11)31-19-32-17-13(36-8-20(23,24)25)4-5-14(21(26,27)28)35(17)33-19/h4-5,9,11-12,16H,2-3,6-8H2,1H3,(H,31,33)/t11-,12+,16?
InChIKeyJUDSELKRIARTTD-HBBFGDNQSA-N
MW519.43 g/mol
LogP4.25
Rot. Bonds5

About N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129216485) has the molecular formula C21H20F7N7O and a molecular weight of 519.43 g/mol. Its IUPAC name is N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID129216485
Molecular FormulaC21H20F7N7O
Molecular Weight519.43 g/mol
Exact Mass519.16
IUPAC NameN-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1ncnc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)c1F
InChIInChI=1S/C21H20F7N7O/c1-10-15(22)18(30-9-29-10)34-6-11-2-3-12(7-34)16(11)31-19-32-17-13(36-8-20(23,24)25)4-5-14(21(26,27)28)35(17)33-19/h4-5,9,11-12,16H,2-3,6-8H2,1H3,(H,31,33)/t11-,12+,16?
InChIKeyJUDSELKRIARTTD-HBBFGDNQSA-N
XLogP4.25
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129216485) is N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1ncnc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)c1F.
What is the InChIKey of N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is JUDSELKRIARTTD-HBBFGDNQSA-N. The full InChI is InChI=1S/C21H20F7N7O/c1-10-15(22)18(30-9-29-10)34-6-11-2-3-12(7-34)16(11)31-19-32-17-13(36-8-20(23,24)25)4-5-14(21(26,27)28)35(17)33-19/h4-5,9,11-12,16H,2-3,6-8H2,1H3,(H,31,33)/t11-,12+,16?.
What are the key properties of N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 519.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129216485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).