(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile

C19H28FN3 — CID 153377682

IUPAC(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile
SMILESCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2=C(C)C(F)C2)C1
InChIInChI=1S/C19H28FN3/c1-5-6-19(22-4)16(10-21)17-12-23(8-7-13(17)2)11-15-9-18(20)14(15)3/h18,22H,5-9,11-12H2,1-4H3/b19-16+
InChIKeyABFAZYBGEDBDEB-KNTRCKAVSA-N
MW317.45 g/mol
LogP3.86
Rot. Bonds6

About (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile

(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile (PubChem CID 153377682) has the molecular formula C19H28FN3 and a molecular weight of 317.45 g/mol. Its IUPAC name is (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile
PubChem CID153377682
Molecular FormulaC19H28FN3
Molecular Weight317.45 g/mol
Exact Mass317.23
IUPAC Name(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile
SMILESCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2=C(C)C(F)C2)C1
InChIInChI=1S/C19H28FN3/c1-5-6-19(22-4)16(10-21)17-12-23(8-7-13(17)2)11-15-9-18(20)14(15)3/h18,22H,5-9,11-12H2,1-4H3/b19-16+
InChIKeyABFAZYBGEDBDEB-KNTRCKAVSA-N
XLogP3.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
CID 146285710
2-[2-Cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
CID 167061352
(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
CID 167297729
(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
CID 167298024
3-Cyano-4-ethyl-1,2,5,6,7,8,9,10-octahydrocycloocta[b]pyridine
CID 129799157
3-Fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile
CID 154689470
2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
CID 165038429
(Z)-2-[1-(cyclobutylmethyl)-2,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile
CID 146285755
Ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile
CID 154689469
(2E,4Z)-4-[[cyclohexyl(methyl)amino]methyl]-2-ethyl-5-(methylamino)hexa-2,4-dienenitrile
CID 156140213
(Z)-2-(2,4-dimethyl-1,2,3,6-tetrahydropyridin-5-yl)-3-(methylamino)hex-2-enenitrile
CID 153377588

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile?
The IUPAC name of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile (CID 153377682) is (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile?
The canonical SMILES for (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile is CCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2=C(C)C(F)C2)C1.
What is the InChIKey of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile?
The InChIKey is ABFAZYBGEDBDEB-KNTRCKAVSA-N. The full InChI is InChI=1S/C19H28FN3/c1-5-6-19(22-4)16(10-21)17-12-23(8-7-13(17)2)11-15-9-18(20)14(15)3/h18,22H,5-9,11-12H2,1-4H3/b19-16+.
What are the key properties of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile?
(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile has a molecular weight of 317.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hex-2-enenitrile is sourced from PubChem (CID 153377682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).