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

C18H19F3N6OS — CID 146383618

IUPACN-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OC(F)(F)F)cccn3n2)sn1
InChIInChI=1S/C18H19F3N6OS/c1-10-7-14(29-25-10)26-8-11-4-5-12(9-26)15(11)22-17-23-16-13(28-18(19,20)21)3-2-6-27(16)24-17/h2-3,6-7,11-12,15H,4-5,8-9H2,1H3,(H,22,24)/t11-,12+,15?
InChIKeyPQVUTAMWZOPJRQ-ODOQXGPZSA-N
MW424.45 g/mol
LogP3.72
Rot. Bonds4

About N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(trifluoromethoxy)-[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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 146383618) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 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-(trifluoromethoxy)-[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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID146383618
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC NameN-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OC(F)(F)F)cccn3n2)sn1
InChIInChI=1S/C18H19F3N6OS/c1-10-7-14(29-25-10)26-8-11-4-5-12(9-26)15(11)22-17-23-16-13(28-18(19,20)21)3-2-6-27(16)24-17/h2-3,6-7,11-12,15H,4-5,8-9H2,1H3,(H,22,24)/t11-,12+,15?
InChIKeyPQVUTAMWZOPJRQ-ODOQXGPZSA-N
XLogP3.72
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.72
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-(trifluoromethoxy)-[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-(trifluoromethoxy)-[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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 146383618) is N-[(1S,5R)-3-(3-methyl-1,2-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(trifluoromethoxy)-[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-(trifluoromethoxy)-[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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OC(F)(F)F)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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is PQVUTAMWZOPJRQ-ODOQXGPZSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-10-7-14(29-25-10)26-8-11-4-5-12(9-26)15(11)22-17-23-16-13(28-18(19,20)21)3-2-6-27(16)24-17/h2-3,6-7,11-12,15H,4-5,8-9H2,1H3,(H,22,24)/t11-,12+,15?.
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-(trifluoromethoxy)-[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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 424.45 g/mol, XLogP of 3.72, 4 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-(trifluoromethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 146383618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).