tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C22H25F3N6O2S — CID 150450955

IUPACtert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)n3n1)C2
InChIInChI=1S/C22H25F3N6O2S/c1-21(2,3)33-20(32)30-13-5-4-6-14(30)12-29(11-13)19-27-17-15(22(23,24)25)7-8-16(31(17)28-19)18-26-9-10-34-18/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyHNUBQJCOMTZPTM-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 150450955) has the molecular formula C22H25F3N6O2S and a molecular weight of 494.54 g/mol. Its IUPAC name is tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID150450955
Molecular FormulaC22H25F3N6O2S
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Nametert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)n3n1)C2
InChIInChI=1S/C22H25F3N6O2S/c1-21(2,3)33-20(32)30-13-5-4-6-14(30)12-29(11-13)19-27-17-15(22(23,24)25)7-8-16(31(17)28-19)18-26-9-10-34-18/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyHNUBQJCOMTZPTM-UHFFFAOYSA-N
XLogP4.85
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142395956
tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381932
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396357
tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381934
tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381919
tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396714
tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396201
tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396440
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396269
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid
CID 142395928
tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395827
tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 150450955) is tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)n3n1)C2.
What is the InChIKey of tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HNUBQJCOMTZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2S/c1-21(2,3)33-20(32)30-13-5-4-6-14(30)12-29(11-13)19-27-17-15(22(23,24)25)7-8-16(31(17)28-19)18-26-9-10-34-18/h7-10,13-14H,4-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 150450955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).