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

C24H23F3N6S2 — CID 126674209

IUPACN-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4ccc(SC(F)(F)F)cc4)cccn3n2)sn1
InChIInChI=1S/C24H23F3N6S2/c1-14-11-20(35-31-14)32-12-16-4-5-17(13-32)21(16)28-23-29-22-19(3-2-10-33(22)30-23)15-6-8-18(9-7-15)34-24(25,26)27/h2-3,6-11,16-17,21H,4-5,12-13H2,1H3,(H,28,30)/t16-,17+,21?
InChIKeyNDUAUVMOARZCOD-QRTHJKPMSA-N
MW516.62 g/mol
LogP6.10
Rot. Bonds5

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

N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 126674209) has the molecular formula C24H23F3N6S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID126674209
Molecular FormulaC24H23F3N6S2
Molecular Weight516.62 g/mol
Exact Mass516.14
IUPAC NameN-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4ccc(SC(F)(F)F)cc4)cccn3n2)sn1
InChIInChI=1S/C24H23F3N6S2/c1-14-11-20(35-31-14)32-12-16-4-5-17(13-32)21(16)28-23-29-22-19(3-2-10-33(22)30-23)15-6-8-18(9-7-15)34-24(25,26)27/h2-3,6-11,16-17,21H,4-5,12-13H2,1H3,(H,28,30)/t16-,17+,21?
InChIKeyNDUAUVMOARZCOD-QRTHJKPMSA-N
XLogP6.10
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[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 N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 126674209) is N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4ccc(SC(F)(F)F)cc4)cccn3n2)sn1.
What is the InChIKey of N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is NDUAUVMOARZCOD-QRTHJKPMSA-N. The full InChI is InChI=1S/C24H23F3N6S2/c1-14-11-20(35-31-14)32-12-16-4-5-17(13-32)21(16)28-23-29-22-19(3-2-10-33(22)30-23)15-6-8-18(9-7-15)34-24(25,26)27/h2-3,6-11,16-17,21H,4-5,12-13H2,1H3,(H,28,30)/t16-,17+,21?.
What are the key properties of N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 516.62 g/mol, XLogP of 6.10, 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-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 126674209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).