N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H25ClF3N7O — CID 138729287

IUPACN-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(C)c1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3cnnc(Cl)c3)C4)nc12
InChIInChI=1S/C22H25ClF3N7O/c1-12(2)16-5-6-18(34-11-22(24,25)26)33-20(16)29-21(31-33)28-19-13-3-4-14(19)10-32(9-13)15-7-17(23)30-27-8-15/h5-8,12-14,19H,3-4,9-11H2,1-2H3,(H,28,31)/t13-,14+,19?
InChIKeyDNKUUVBJANGUCX-FSWDVZBNSA-N
MW495.94 g/mol
LogP4.56
Rot. Bonds6

About N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 138729287) has the molecular formula C22H25ClF3N7O and a molecular weight of 495.94 g/mol. Its IUPAC name is N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID138729287
Molecular FormulaC22H25ClF3N7O
Molecular Weight495.94 g/mol
Exact Mass495.18
IUPAC NameN-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(C)c1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3cnnc(Cl)c3)C4)nc12
InChIInChI=1S/C22H25ClF3N7O/c1-12(2)16-5-6-18(34-11-22(24,25)26)33-20(16)29-21(31-33)28-19-13-3-4-14(19)10-32(9-13)15-7-17(23)30-27-8-15/h5-8,12-14,19H,3-4,9-11H2,1-2H3,(H,28,31)/t13-,14+,19?
InChIKeyDNKUUVBJANGUCX-FSWDVZBNSA-N
XLogP4.56
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[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-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 138729287) is N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC(C)c1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3cnnc(Cl)c3)C4)nc12.
What is the InChIKey of N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is DNKUUVBJANGUCX-FSWDVZBNSA-N. The full InChI is InChI=1S/C22H25ClF3N7O/c1-12(2)16-5-6-18(34-11-22(24,25)26)33-20(16)29-21(31-33)28-19-13-3-4-14(19)10-32(9-13)15-7-17(23)30-27-8-15/h5-8,12-14,19H,3-4,9-11H2,1-2H3,(H,28,31)/t13-,14+,19?.
What are the key properties of N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 495.94 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 138729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).