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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate
CID 164920381
tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate
CID 174101306
2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 142908441
2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773169
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
CID 118960549
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate
CID 155385407
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532

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).