tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate

C23H23F4N3O2 — CID 171636733

IUPACtert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nn(Cc3ccc(C(F)(F)F)cc3)c3cccc(F)c23)C1
InChIInChI=1S/C23H23F4N3O2/c1-22(2,3)32-21(31)29-12-15(13-29)20-19-17(24)5-4-6-18(19)30(28-20)11-14-7-9-16(10-8-14)23(25,26)27/h4-10,15H,11-13H2,1-3H3
InChIKeyCHTHHRNPHMRAJK-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.58
Rot. Bonds3

About tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate (PubChem CID 171636733) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate
PubChem CID171636733
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Nametert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nn(Cc3ccc(C(F)(F)F)cc3)c3cccc(F)c23)C1
InChIInChI=1S/C23H23F4N3O2/c1-22(2,3)32-21(31)29-12-15(13-29)20-19-17(24)5-4-6-18(19)30(28-20)11-14-7-9-16(10-8-14)23(25,26)27/h4-10,15H,11-13H2,1-3H3
InChIKeyCHTHHRNPHMRAJK-UHFFFAOYSA-N
XLogP5.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate
CID 171636755
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 22122375
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
CID 168906287
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate (CID 171636733) is tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nn(Cc3ccc(C(F)(F)F)cc3)c3cccc(F)c23)C1.
What is the InChIKey of tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate?
The InChIKey is CHTHHRNPHMRAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-22(2,3)32-21(31)29-12-15(13-29)20-19-17(24)5-4-6-18(19)30(28-20)11-14-7-9-16(10-8-14)23(25,26)27/h4-10,15H,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171636733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).