3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile

C25H18FN5 — CID 145293470

IUPAC3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile
SMILESC=Cc1cc(-c2ccnc(NCc3cnc4cc(C#N)ccc4c3)c2F)ccc1N=C
InChIInChI=1S/C25H18FN5/c1-3-18-12-19(6-7-22(18)28-2)21-8-9-29-25(24(21)26)31-15-17-10-20-5-4-16(13-27)11-23(20)30-14-17/h3-12,14H,1-2,15H2,(H,29,31)
InChIKeyCXOWSFVEESRWTP-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.89
Rot. Bonds6

About 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile

3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile (PubChem CID 145293470) has the molecular formula C25H18FN5 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile.

Molecular Properties

Compound Name3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile
PubChem CID145293470
Molecular FormulaC25H18FN5
Molecular Weight407.45 g/mol
Exact Mass407.15
IUPAC Name3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile
SMILESC=Cc1cc(-c2ccnc(NCc3cnc4cc(C#N)ccc4c3)c2F)ccc1N=C
InChIInChI=1S/C25H18FN5/c1-3-18-12-19(6-7-22(18)28-2)21-8-9-29-25(24(21)26)31-15-17-10-20-5-4-16(13-27)11-23(20)30-14-17/h3-12,14H,1-2,15H2,(H,29,31)
InChIKeyCXOWSFVEESRWTP-UHFFFAOYSA-N
XLogP5.89
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile?
The IUPAC name of 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile (CID 145293470) is 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile.
What is the SMILES notation for 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile?
The canonical SMILES for 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile is C=Cc1cc(-c2ccnc(NCc3cnc4cc(C#N)ccc4c3)c2F)ccc1N=C.
What is the InChIKey of 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile?
The InChIKey is CXOWSFVEESRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5/c1-3-18-12-19(6-7-22(18)28-2)21-8-9-29-25(24(21)26)31-15-17-10-20-5-4-16(13-27)11-23(20)30-14-17/h3-12,14H,1-2,15H2,(H,29,31).
What are the key properties of 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile?
3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile has a molecular weight of 407.45 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile is sourced from PubChem (CID 145293470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).