8-methyl-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

C22H22F6N6O — CID 138729195

IUPAC8-methyl-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
SMILESCc1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIInChI=1S/C22H22F6N6O/c1-12-2-5-17(35-11-21(23,24)25)34-19(12)31-20(32-34)30-18-13-3-4-14(18)10-33(9-13)15-6-7-29-16(8-15)22(26,27)28/h2,5-8,13-14,18H,3-4,9-11H2,1H3,(H,30,32)/t13-,14+,18?
InChIKeyRBLXYIHWINRNPQ-UUVAVEHKSA-N
MW500.45 g/mol
LogP4.72
Rot. Bonds5

About 8-methyl-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-methyl-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 138729195) has the molecular formula C22H22F6N6O and a molecular weight of 500.45 g/mol. Its IUPAC name is 8-methyl-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-methyl-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 CID138729195
Molecular FormulaC22H22F6N6O
Molecular Weight500.45 g/mol
Exact Mass500.18
IUPAC Name8-methyl-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
SMILESCc1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIInChI=1S/C22H22F6N6O/c1-12-2-5-17(35-11-21(23,24)25)34-19(12)31-20(32-34)30-18-13-3-4-14(18)10-33(9-13)15-6-7-29-16(8-15)22(26,27)28/h2,5-8,13-14,18H,3-4,9-11H2,1H3,(H,30,32)/t13-,14+,18?
InChIKeyRBLXYIHWINRNPQ-UUVAVEHKSA-N
XLogP4.72
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-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-methyl-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 138729195) is 8-methyl-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-methyl-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-methyl-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 Cc1ccc(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-methyl-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 RBLXYIHWINRNPQ-UUVAVEHKSA-N. The full InChI is InChI=1S/C22H22F6N6O/c1-12-2-5-17(35-11-21(23,24)25)34-19(12)31-20(32-34)30-18-13-3-4-14(18)10-33(9-13)15-6-7-29-16(8-15)22(26,27)28/h2,5-8,13-14,18H,3-4,9-11H2,1H3,(H,30,32)/t13-,14+,18?.
What are the key properties of 8-methyl-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-methyl-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 500.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-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 138729195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).