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

C26H27F6N5O2 — CID 146510226

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Nc1nc2c(-c3ccc(C(F)(F)F)cc3)ccc(C(F)(F)F)n2n1
InChIInChI=1S/C26H27F6N5O2/c1-24(2,3)39-23(38)36-12-15-4-5-16(13-36)20(15)33-22-34-21-18(10-11-19(26(30,31)32)37(21)35-22)14-6-8-17(9-7-14)25(27,28)29/h6-11,15-16,20H,4-5,12-13H2,1-3H3,(H,33,35)/t15-,16+,20?
InChIKeyCTSORUZTJCVJOV-NYTJIUQPSA-N
MW555.52 g/mol
LogP6.49
Rot. Bonds3

About 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

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 (PubChem CID 146510226) has the molecular formula C26H27F6N5O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146510226
Molecular FormulaC26H27F6N5O2
Molecular Weight555.52 g/mol
Exact Mass555.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Nc1nc2c(-c3ccc(C(F)(F)F)cc3)ccc(C(F)(F)F)n2n1
InChIInChI=1S/C26H27F6N5O2/c1-24(2,3)39-23(38)36-12-15-4-5-16(13-36)20(15)33-22-34-21-18(10-11-19(26(30,31)32)37(21)35-22)14-6-8-17(9-7-14)25(27,28)29/h6-11,15-16,20H,4-5,12-13H2,1-3H3,(H,33,35)/t15-,16+,20?
InChIKeyCTSORUZTJCVJOV-NYTJIUQPSA-N
XLogP6.49
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
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 (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
CID 68587043
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829
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
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 58002290
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Nc1nc2c(-c3ccc(C(F)(F)F)cc3)ccc(C(F)(F)F)n2n1.
What is the InChIKey of 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?
The InChIKey is CTSORUZTJCVJOV-NYTJIUQPSA-N. The full InChI is InChI=1S/C26H27F6N5O2/c1-24(2,3)39-23(38)36-12-15-4-5-16(13-36)20(15)33-22-34-21-18(10-11-19(26(30,31)32)37(21)35-22)14-6-8-17(9-7-14)25(27,28)29/h6-11,15-16,20H,4-5,12-13H2,1-3H3,(H,33,35)/t15-,16+,20?.
What are the key properties of 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?
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 has a molecular weight of 555.52 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146510226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).