8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 126674232

IUPAC8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4cc(F)cc(C(F)(F)F)c4)cccn3n2)sn1
InChIInChI=1S/C24H22F4N6S/c1-13-7-20(35-32-13)33-11-14-4-5-15(12-33)21(14)29-23-30-22-19(3-2-6-34(22)31-23)16-8-17(24(26,27)28)10-18(25)9-16/h2-3,6-10,14-15,21H,4-5,11-12H2,1H3,(H,29,31)/t14-,15+,21?
InChIKeyFCTWMAJRTCIGOD-YLQYIJTPSA-N
MW502.54 g/mol
LogP5.65
Rot. Bonds4

About 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 126674232) has the molecular formula C24H22F4N6S and a molecular weight of 502.54 g/mol. Its IUPAC name is 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 CID126674232
Molecular FormulaC24H22F4N6S
Molecular Weight502.54 g/mol
Exact Mass502.16
IUPAC Name8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4cc(F)cc(C(F)(F)F)c4)cccn3n2)sn1
InChIInChI=1S/C24H22F4N6S/c1-13-7-20(35-32-13)33-11-14-4-5-15(12-33)21(14)29-23-30-22-19(3-2-6-34(22)31-23)16-8-17(24(26,27)28)10-18(25)9-16/h2-3,6-10,14-15,21H,4-5,11-12H2,1H3,(H,29,31)/t14-,15+,21?
InChIKeyFCTWMAJRTCIGOD-YLQYIJTPSA-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

Analyze 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 126674232) is 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4cc(F)cc(C(F)(F)F)c4)cccn3n2)sn1.
What is the InChIKey of 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 FCTWMAJRTCIGOD-YLQYIJTPSA-N. The full InChI is InChI=1S/C24H22F4N6S/c1-13-7-20(35-32-13)33-11-14-4-5-15(12-33)21(14)29-23-30-22-19(3-2-6-34(22)31-23)16-8-17(24(26,27)28)10-18(25)9-16/h2-3,6-10,14-15,21H,4-5,11-12H2,1H3,(H,29,31)/t14-,15+,21?.
What are the key properties of 8-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1S,5R)-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 126674232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).