8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C24H22F4N6S — CID 126674251

IUPAC8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(C(F)(F)F)c4)cccn3n2)sn1
InChIInChI=1S/C24H22F4N6S/c1-13-9-20(35-32-13)33-11-15-4-5-16(12-33)21(15)29-23-30-22-17(3-2-8-34(22)31-23)14-6-7-19(25)18(10-14)24(26,27)28/h2-3,6-10,15-16,21H,4-5,11-12H2,1H3,(H,29,31)
InChIKeyKQYJZTODLOWZEB-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.65
Rot. Bonds4

About 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 126674251) has the molecular formula C24H22F4N6S and a molecular weight of 502.54 g/mol. Its IUPAC name is 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID126674251
Molecular FormulaC24H22F4N6S
Molecular Weight502.54 g/mol
Exact Mass502.16
IUPAC Name8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(C(F)(F)F)c4)cccn3n2)sn1
InChIInChI=1S/C24H22F4N6S/c1-13-9-20(35-32-13)33-11-15-4-5-16(12-33)21(15)29-23-30-22-17(3-2-8-34(22)31-23)14-6-7-19(25)18(10-14)24(26,27)28/h2-3,6-10,15-16,21H,4-5,11-12H2,1H3,(H,29,31)
InChIKeyKQYJZTODLOWZEB-UHFFFAOYSA-N
XLogP5.65
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 126674251) is 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(C(F)(F)F)c4)cccn3n2)sn1.
What is the InChIKey of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is KQYJZTODLOWZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6S/c1-13-9-20(35-32-13)33-11-15-4-5-16(12-33)21(15)29-23-30-22-17(3-2-8-34(22)31-23)14-6-7-19(25)18(10-14)24(26,27)28/h2-3,6-10,15-16,21H,4-5,11-12H2,1H3,(H,29,31).
What are the key properties of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 502.54 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 126674251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).