tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate

C26H26F3N5O3 — CID 162434454

IUPACtert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#Cc2cnn(C3(C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)CCC3)c2)C1
InChIInChI=1S/C26H26F3N5O3/c1-24(2,3)37-23(36)33-14-18(15-33)6-5-17-13-31-34(16-17)25(9-4-10-25)22(35)32-20-8-7-19(12-30)21(11-20)26(27,28)29/h7-8,11,13,16,18H,4,9-10,14-15H2,1-3H3,(H,32,35)
InChIKeyOBARMWKFMOJVJE-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate

tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate (PubChem CID 162434454) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate
PubChem CID162434454
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#Cc2cnn(C3(C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)CCC3)c2)C1
InChIInChI=1S/C26H26F3N5O3/c1-24(2,3)37-23(36)33-14-18(15-33)6-5-17-13-31-34(16-17)25(9-4-10-25)22(35)32-20-8-7-19(12-30)21(11-20)26(27,28)29/h7-8,11,13,16,18H,4,9-10,14-15H2,1-3H3,(H,32,35)
InChIKeyOBARMWKFMOJVJE-UHFFFAOYSA-N
XLogP4.51
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
CID 162434473
tert-butyl 2-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174241316
N-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1-(4-iodopyrazol-1-yl)cyclobutane-1-carboxamide
CID 167460130
tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate
CID 89276670
tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 167459869
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
CID 155308350
tert-butyl 4-[8-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylimino]-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]piperazine-1-carboxylate
CID 160823640
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide
CID 172772687
tert-butyl 4-[[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 167459793
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate (CID 162434454) is tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#Cc2cnn(C3(C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)CCC3)c2)C1.
What is the InChIKey of tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate?
The InChIKey is OBARMWKFMOJVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-24(2,3)37-23(36)33-14-18(15-33)6-5-17-13-31-34(16-17)25(9-4-10-25)22(35)32-20-8-7-19(12-30)21(11-20)26(27,28)29/h7-8,11,13,16,18H,4,9-10,14-15H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate has a molecular weight of 513.52 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate is sourced from PubChem (CID 162434454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).