2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile

C22H14F2N4 — CID 142081810

IUPAC2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(C2=NCC(C3=CC=C(F)C#CC3)(c3ccc(F)cc3)N2)c1
InChIInChI=1S/C22H14F2N4/c23-18-3-1-2-16(4-7-18)22(17-5-8-19(24)9-6-17)14-27-21(28-22)20-12-15(13-25)10-11-26-20/h4-12H,2,14H2,(H,27,28)
InChIKeySUIHCPVVKMCDHJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.52
Rot. Bonds3

About 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile

2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile (PubChem CID 142081810) has the molecular formula C22H14F2N4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile
PubChem CID142081810
Molecular FormulaC22H14F2N4
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(C2=NCC(C3=CC=C(F)C#CC3)(c3ccc(F)cc3)N2)c1
InChIInChI=1S/C22H14F2N4/c23-18-3-1-2-16(4-7-18)22(17-5-8-19(24)9-6-17)14-27-21(28-22)20-12-15(13-25)10-11-26-20/h4-12H,2,14H2,(H,27,28)
InChIKeySUIHCPVVKMCDHJ-UHFFFAOYSA-N
XLogP3.52
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile (CID 142081810) is 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile is N#Cc1ccnc(C2=NCC(C3=CC=C(F)C#CC3)(c3ccc(F)cc3)N2)c1.
What is the InChIKey of 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile?
The InChIKey is SUIHCPVVKMCDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4/c23-18-3-1-2-16(4-7-18)22(17-5-8-19(24)9-6-17)14-27-21(28-22)20-12-15(13-25)10-11-26-20/h4-12H,2,14H2,(H,27,28).
What are the key properties of 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile?
2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)-5-(4-fluorophenyl)-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 142081810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).