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

C23H25F3N6S — CID 126674186

IUPACN-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC3c2cc(F)c(F)c(F)c2)sn1
InChIInChI=1S/C23H25F3N6S/c1-12-7-19(33-30-12)31-10-13-4-5-14(11-31)21(13)27-23-28-22-16(3-2-6-32(22)29-23)15-8-17(24)20(26)18(25)9-15/h7-9,13-14,16,21H,2-6,10-11H2,1H3,(H,27,29)
InChIKeyLEMPOUWWIGETSR-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.71
Rot. Bonds4

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

N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 126674186) has the molecular formula C23H25F3N6S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID126674186
Molecular FormulaC23H25F3N6S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC NameN-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC3c2cc(F)c(F)c(F)c2)sn1
InChIInChI=1S/C23H25F3N6S/c1-12-7-19(33-30-12)31-10-13-4-5-14(11-31)21(13)27-23-28-22-16(3-2-6-32(22)29-23)15-8-17(24)20(26)18(25)9-15/h7-9,13-14,16,21H,2-6,10-11H2,1H3,(H,27,29)
InChIKeyLEMPOUWWIGETSR-UHFFFAOYSA-N
XLogP4.71
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 126674186) is N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC3c2cc(F)c(F)c(F)c2)sn1.
What is the InChIKey of N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is LEMPOUWWIGETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6S/c1-12-7-19(33-30-12)31-10-13-4-5-14(11-31)21(13)27-23-28-22-16(3-2-6-32(22)29-23)15-8-17(24)20(26)18(25)9-15/h7-9,13-14,16,21H,2-6,10-11H2,1H3,(H,27,29).
What are the key properties of N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 474.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 126674186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).