tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate

C23H29F3N6O2 — CID 155745726

IUPACtert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=C\N)c2cc(C(F)(F)F)c(C#N)c(N3CCC3)n2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-22(2,3)34-21(33)32-9-5-16(6-10-32)29-14-15(12-27)19-11-18(23(24,25)26)17(13-28)20(30-19)31-7-4-8-31/h11-12,14,16H,4-10,27H2,1-3H3/b15-12+,29-14+
InChIKeyDYJMDAWOWDYQOF-HDQLOMTFSA-N
MW478.52 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate (PubChem CID 155745726) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate
PubChem CID155745726
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Nametert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=C\N)c2cc(C(F)(F)F)c(C#N)c(N3CCC3)n2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-22(2,3)34-21(33)32-9-5-16(6-10-32)29-14-15(12-27)19-11-18(23(24,25)26)17(13-28)20(30-19)31-7-4-8-31/h11-12,14,16H,4-10,27H2,1-3H3/b15-12+,29-14+
InChIKeyDYJMDAWOWDYQOF-HDQLOMTFSA-N
XLogP3.95
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate (CID 155745726) is tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C/C(=C\N)c2cc(C(F)(F)F)c(C#N)c(N3CCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The InChIKey is DYJMDAWOWDYQOF-HDQLOMTFSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-22(2,3)34-21(33)32-9-5-16(6-10-32)29-14-15(12-27)19-11-18(23(24,25)26)17(13-28)20(30-19)31-7-4-8-31/h11-12,14,16H,4-10,27H2,1-3H3/b15-12+,29-14+.
What are the key properties of tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155745726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).