5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile

C24H15F3N4O2 — CID 158896473

IUPAC5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C(F)(F)F)=C(C#N)C1c1cc2c(CC(=O)c3ccccc3)nccc2o1
InChIInChI=1S/C24H15F3N4O2/c1-13-22(29-2)21(16(12-28)23(31-13)24(25,26)27)20-10-15-17(30-9-8-19(15)33-20)11-18(32)14-6-4-3-5-7-14/h3-10,21,31H,11H2,1H3
InChIKeyJEWXCBXMSCMVJU-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.43
Rot. Bonds4

About 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile

5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 158896473) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID158896473
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C(F)(F)F)=C(C#N)C1c1cc2c(CC(=O)c3ccccc3)nccc2o1
InChIInChI=1S/C24H15F3N4O2/c1-13-22(29-2)21(16(12-28)23(31-13)24(25,26)27)20-10-15-17(30-9-8-19(15)33-20)11-18(32)14-6-4-3-5-7-14/h3-10,21,31H,11H2,1H3
InChIKeyJEWXCBXMSCMVJU-UHFFFAOYSA-N
XLogP5.43
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile (CID 158896473) is 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C)NC(C(F)(F)F)=C(C#N)C1c1cc2c(CC(=O)c3ccccc3)nccc2o1.
What is the InChIKey of 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is JEWXCBXMSCMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c1-13-22(29-2)21(16(12-28)23(31-13)24(25,26)27)20-10-15-17(30-9-8-19(15)33-20)11-18(32)14-6-4-3-5-7-14/h3-10,21,31H,11H2,1H3.
What are the key properties of 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 448.40 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-methyl-4-(4-phenacylfuro[3,2-c]pyridin-2-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 158896473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).