8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C24H26F4N6S — CID 126674260

IUPAC8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCC3c2cc(F)ccc2C(F)(F)F)sn1
InChIInChI=1S/C24H26F4N6S/c1-13-9-20(35-32-13)33-11-14-4-5-15(12-33)21(14)29-23-30-22-17(3-2-8-34(22)31-23)18-10-16(25)6-7-19(18)24(26,27)28/h6-7,9-10,14-15,17,21H,2-5,8,11-12H2,1H3,(H,29,31)/t14-,15+,17?,21?
InChIKeyCCFKUPJOHVPMGF-HSHIJAPFSA-N
MW506.57 g/mol
LogP5.45
Rot. Bonds4

About 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 126674260) has the molecular formula C24H26F4N6S and a molecular weight of 506.57 g/mol. Its IUPAC name is 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID126674260
Molecular FormulaC24H26F4N6S
Molecular Weight506.57 g/mol
Exact Mass506.19
IUPAC Name8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCC3c2cc(F)ccc2C(F)(F)F)sn1
InChIInChI=1S/C24H26F4N6S/c1-13-9-20(35-32-13)33-11-14-4-5-15(12-33)21(14)29-23-30-22-17(3-2-8-34(22)31-23)18-10-16(25)6-7-19(18)24(26,27)28/h6-7,9-10,14-15,17,21H,2-5,8,11-12H2,1H3,(H,29,31)/t14-,15+,17?,21?
InChIKeyCCFKUPJOHVPMGF-HSHIJAPFSA-N
XLogP5.45
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 126674260) is 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCC3c2cc(F)ccc2C(F)(F)F)sn1.
What is the InChIKey of 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is CCFKUPJOHVPMGF-HSHIJAPFSA-N. The full InChI is InChI=1S/C24H26F4N6S/c1-13-9-20(35-32-13)33-11-14-4-5-15(12-33)21(14)29-23-30-22-17(3-2-8-34(22)31-23)18-10-16(25)6-7-19(18)24(26,27)28/h6-7,9-10,14-15,17,21H,2-5,8,11-12H2,1H3,(H,29,31)/t14-,15+,17?,21?.
What are the key properties of 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 506.57 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 126674260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).