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

C24H26F6N6O — CID 138729265

IUPAC8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[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(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIInChI=1S/C24H26F6N6O/c1-13(2)17-5-6-19(37-12-23(25,26)27)36-21(17)33-22(34-36)32-20-14-3-4-15(20)11-35(10-14)16-7-8-31-18(9-16)24(28,29)30/h5-9,13-15,20H,3-4,10-12H2,1-2H3,(H,32,34)/t14-,15+,20?
InChIKeyPCJCUQDICQGVPY-DBIVSCPCSA-N
MW528.50 g/mol
LogP5.53
Rot. Bonds6

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

8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 138729265) has the molecular formula C24H26F6N6O and a molecular weight of 528.50 g/mol. Its IUPAC name is 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID138729265
Molecular FormulaC24H26F6N6O
Molecular Weight528.50 g/mol
Exact Mass528.21
IUPAC Name8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[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(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIInChI=1S/C24H26F6N6O/c1-13(2)17-5-6-19(37-12-23(25,26)27)36-21(17)33-22(34-36)32-20-14-3-4-15(20)11-35(10-14)16-7-8-31-18(9-16)24(28,29)30/h5-9,13-15,20H,3-4,10-12H2,1-2H3,(H,32,34)/t14-,15+,20?
InChIKeyPCJCUQDICQGVPY-DBIVSCPCSA-N
XLogP5.53
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 138729265) is 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-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-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[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(c3ccnc(C(F)(F)F)c3)C4)nc12.
What is the InChIKey of 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is PCJCUQDICQGVPY-DBIVSCPCSA-N. The full InChI is InChI=1S/C24H26F6N6O/c1-13(2)17-5-6-19(37-12-23(25,26)27)36-21(17)33-22(34-36)32-20-14-3-4-15(20)11-35(10-14)16-7-8-31-18(9-16)24(28,29)30/h5-9,13-15,20H,3-4,10-12H2,1-2H3,(H,32,34)/t14-,15+,20?.
What are the key properties of 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 528.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-N-[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 138729265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).