2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile

C19H18F2N6O — CID 166108348

IUPAC2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N6O/c20-15-7-14(8-16(21)9-15)17(10-22)13-1-3-25(4-2-13)19(28)26-5-6-27-18(11-26)23-12-24-27/h7-9,12H,1-6,11H2
InChIKeyGMHJVIKKQQQUNP-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.57
Rot. Bonds1

About 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile

2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108348) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108348
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N6O/c20-15-7-14(8-16(21)9-15)17(10-22)13-1-3-25(4-2-13)19(28)26-5-6-27-18(11-26)23-12-24-27/h7-9,12H,1-6,11H2
InChIKeyGMHJVIKKQQQUNP-UHFFFAOYSA-N
XLogP2.57
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108418
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 171473594
2-(3,4-difluorophenyl)-2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108437
1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 166108409
2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
CID 166108463
[4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
CID 171477246
1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-4-methylpentan-1-one
CID 130214710
1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
CID 154835572
2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108521
[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone
CID 143775144
2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473596
2-(5-chloro-2-pyridinyl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108523

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108348) is 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is GMHJVIKKQQQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O/c20-15-7-14(8-16(21)9-15)17(10-22)13-1-3-25(4-2-13)19(28)26-5-6-27-18(11-26)23-12-24-27/h7-9,12H,1-6,11H2.
What are the key properties of 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 384.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).