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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile
CID 145293539
3-[[(5-fluoro-6-quinolin-6-ylpyrimidin-4-yl)amino]methyl]quinoline-7-carbonitrile
CID 129033158
5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 145293443
6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
CID 145293583
6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
CID 146200077
4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 145293582
3-fluoro-N-[(4-pyridin-4-ylphenyl)methyl]-4-quinolin-6-ylpyridin-2-amine
CID 129033216
3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine
CID 129033215
6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
CID 129033346
2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
CID 145293455
4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene
CID 145375173
6-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]naphthalene-2-carbonitrile
CID 145293457

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).