tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

C21H25F6N5O3 — CID 146383642

IUPACtert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Nc1nc2c(OCC(F)(F)F)ccc(C(F)(F)F)n2n1
InChIInChI=1S/C21H25F6N5O3/c1-19(2,3)35-18(33)31-8-11-4-5-12(9-31)15(11)28-17-29-16-13(34-10-20(22,23)24)6-7-14(21(25,26)27)32(16)30-17/h6-7,11-12,15H,4-5,8-10H2,1-3H3,(H,28,30)/t11-,12+,15?
InChIKeyGAVHPNUVMNUUFP-ODOQXGPZSA-N
MW509.45 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 146383642) has the molecular formula C21H25F6N5O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID146383642
Molecular FormulaC21H25F6N5O3
Molecular Weight509.45 g/mol
Exact Mass509.19
IUPAC Nametert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Nc1nc2c(OCC(F)(F)F)ccc(C(F)(F)F)n2n1
InChIInChI=1S/C21H25F6N5O3/c1-19(2,3)35-18(33)31-8-11-4-5-12(9-31)15(11)28-17-29-16-13(34-10-20(22,23)24)6-7-14(21(25,26)27)32(16)30-17/h6-7,11-12,15H,4-5,8-10H2,1-3H3,(H,28,30)/t11-,12+,15?
InChIKeyGAVHPNUVMNUUFP-ODOQXGPZSA-N
XLogP4.75
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 146510226
N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232570
N-[(1S,5R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216657
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216536
N-[(1S,5R)-3-(3-fluoro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232179
tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate
CID 126692543
N-[3-(2-chloro-4-pyridinyl)-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 138693942
tert-butyl 4-[2-[7-methyl-6-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924018
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171536983
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 146383642) is tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Nc1nc2c(OCC(F)(F)F)ccc(C(F)(F)F)n2n1.
What is the InChIKey of tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is GAVHPNUVMNUUFP-ODOQXGPZSA-N. The full InChI is InChI=1S/C21H25F6N5O3/c1-19(2,3)35-18(33)31-8-11-4-5-12(9-31)15(11)28-17-29-16-13(34-10-20(22,23)24)6-7-14(21(25,26)27)32(16)30-17/h6-7,11-12,15H,4-5,8-10H2,1-3H3,(H,28,30)/t11-,12+,15?.
What are the key properties of tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 509.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 146383642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).