4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one

C13H14F3N3O — CID 123654268

IUPAC4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one
SMILESCc1ccnc(NC2CN(C(=O)C=CC(F)(F)F)C2)c1
InChIInChI=1S/C13H14F3N3O/c1-9-3-5-17-11(6-9)18-10-7-19(8-10)12(20)2-4-13(14,15)16/h2-6,10H,7-8H2,1H3,(H,17,18)
InChIKeyHSIQXHPWQCFUDM-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.13
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one

4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one (PubChem CID 123654268) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one
PubChem CID123654268
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one
SMILESCc1ccnc(NC2CN(C(=O)C=CC(F)(F)F)C2)c1
InChIInChI=1S/C13H14F3N3O/c1-9-3-5-17-11(6-9)18-10-7-19(8-10)12(20)2-4-13(14,15)16/h2-6,10H,7-8H2,1H3,(H,17,18)
InChIKeyHSIQXHPWQCFUDM-UHFFFAOYSA-N
XLogP2.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one with MolForge

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Related Compounds

2-methyl-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]propan-1-one
CID 90245415
N-(azetidin-3-yl)-4-methylpyridin-2-amine;tert-butyl 3-[(4-methyl-2-pyridinyl)amino]azetidine-1-carboxylate
CID 157219072
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
N-cyclopropyl-4-methylpyridin-2-amine;ethane
CID 170575903
4-[(4-methyl-2-pyridinyl)amino]cyclohexan-1-ol
CID 58548584
(E)-N-(4-methyl-2-pyridinyl)-4-oxo-4-piperidin-1-ylbut-2-enamide
CID 90467457
4-methyl-N-[(3R)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71638526
2,2,2-trifluoro-N-(4-methyl-2-pyridinyl)acetamide
CID 3568056
N-(3,3-dimethylcyclobutyl)-4-methylpyridin-2-amine
CID 131047920
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 90245389
1-cyclopropyl-3-(4-methyl-2-pyridinyl)urea
CID 108887621

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one (CID 123654268) is 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one is Cc1ccnc(NC2CN(C(=O)C=CC(F)(F)F)C2)c1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one?
The InChIKey is HSIQXHPWQCFUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-9-3-5-17-11(6-9)18-10-7-19(8-10)12(20)2-4-13(14,15)16/h2-6,10H,7-8H2,1H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one?
4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one has a molecular weight of 285.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[(4-methyl-2-pyridinyl)amino]azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123654268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).