6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H21F3N6 — CID 155432716

IUPAC6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C(=C/N)/C=N/C2CCNCC2)nc1N1CCC1
InChIInChI=1S/C18H21F3N6/c19-18(20,21)15-8-16(26-17(14(15)10-23)27-6-1-7-27)12(9-22)11-25-13-2-4-24-5-3-13/h8-9,11,13,24H,1-7,22H2/b12-9+,25-11+
InChIKeyVGSZNEOCGDOXJD-FWMBMAKOSA-N
MW378.40 g/mol
LogP2.30
Rot. Bonds4

About 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155432716) has the molecular formula C18H21F3N6 and a molecular weight of 378.40 g/mol. Its IUPAC name is 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155432716
Molecular FormulaC18H21F3N6
Molecular Weight378.40 g/mol
Exact Mass378.18
IUPAC Name6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C(=C/N)/C=N/C2CCNCC2)nc1N1CCC1
InChIInChI=1S/C18H21F3N6/c19-18(20,21)15-8-16(26-17(14(15)10-23)27-6-1-7-27)12(9-22)11-25-13-2-4-24-5-3-13/h8-9,11,13,24H,1-7,22H2/b12-9+,25-11+
InChIKeyVGSZNEOCGDOXJD-FWMBMAKOSA-N
XLogP2.30
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155432716) is 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(C(=C/N)/C=N/C2CCNCC2)nc1N1CCC1.
What is the InChIKey of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VGSZNEOCGDOXJD-FWMBMAKOSA-N. The full InChI is InChI=1S/C18H21F3N6/c19-18(20,21)15-8-16(26-17(14(15)10-23)27-6-1-7-27)12(9-22)11-25-13-2-4-24-5-3-13/h8-9,11,13,24H,1-7,22H2/b12-9+,25-11+.
What are the key properties of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 378.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155432716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).