tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate

C22H27FN4O3 — CID 171636755

IUPACtert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nn(CC(=O)NC34CC(C3)C4)c3cccc(F)c23)C1
InChIInChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)26-10-14(11-26)19-18-15(23)5-4-6-16(18)27(25-19)12-17(28)24-22-7-13(8-22)9-22/h4-6,13-14H,7-12H2,1-3H3,(H,24,28)
InChIKeyYDQCKXTXDZDCJB-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate (PubChem CID 171636755) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate
PubChem CID171636755
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nn(CC(=O)NC34CC(C3)C4)c3cccc(F)c23)C1
InChIInChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)26-10-14(11-26)19-18-15(23)5-4-6-16(18)27(25-19)12-17(28)24-22-7-13(8-22)9-22/h4-6,13-14H,7-12H2,1-3H3,(H,24,28)
InChIKeyYDQCKXTXDZDCJB-UHFFFAOYSA-N
XLogP3.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate
CID 171636733
tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
CID 171636741
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-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate
CID 125453061
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate
CID 171636550
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate (CID 171636755) is tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nn(CC(=O)NC34CC(C3)C4)c3cccc(F)c23)C1.
What is the InChIKey of tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate?
The InChIKey is YDQCKXTXDZDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)26-10-14(11-26)19-18-15(23)5-4-6-16(18)27(25-19)12-17(28)24-22-7-13(8-22)9-22/h4-6,13-14H,7-12H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171636755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).