tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate

C24H23F2N7O3 — CID 162767418

IUPACtert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2C1
InChIInChI=1S/C24H23F2N7O3/c1-24(2,3)36-23(34)32-10-16-5-4-14(8-17(16)11-32)19-13-33(31-28-19)12-18-7-6-15(9-27-18)21-29-30-22(35-21)20(25)26/h4-9,13,20H,10-12H2,1-3H3
InChIKeyNPSVUVXTOLBQNX-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 162767418) has the molecular formula C24H23F2N7O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID162767418
Molecular FormulaC24H23F2N7O3
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Nametert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2C1
InChIInChI=1S/C24H23F2N7O3/c1-24(2,3)36-23(34)32-10-16-5-4-14(8-17(16)11-32)19-13-33(31-28-19)12-18-7-6-15(9-27-18)21-29-30-22(35-21)20(25)26/h4-9,13,20H,10-12H2,1-3H3
InChIKeyNPSVUVXTOLBQNX-UHFFFAOYSA-N
XLogP4.63
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767392
tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 162767373
tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
CID 162722028
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407
1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
CID 162443320
2-amino-N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-2-methylpropanamide
CID 162443665
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443032
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
CID 162767352
tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate
CID 156891686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate (CID 162767418) is tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2C1.
What is the InChIKey of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is NPSVUVXTOLBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O3/c1-24(2,3)36-23(34)32-10-16-5-4-14(8-17(16)11-32)19-13-33(31-28-19)12-18-7-6-15(9-27-18)21-29-30-22(35-21)20(25)26/h4-9,13,20H,10-12H2,1-3H3.
What are the key properties of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 495.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 162767418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).