5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile

C26H20FN7 — CID 145293443

IUPAC5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2ccnc(NCc3cnc(-c4ccnc(C)c4)c(C#N)c3)c2F)ncc1N=C
InChIInChI=1S/C26H20FN7/c1-4-18-11-22(32-15-23(18)29-3)21-6-8-31-26(24(21)27)34-14-17-10-20(12-28)25(33-13-17)19-5-7-30-16(2)9-19/h4-11,13,15H,1,3,14H2,2H3,(H,31,34)
InChIKeyPQKZEVMBPXSREN-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.51
Rot. Bonds7

About 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile

5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile (PubChem CID 145293443) has the molecular formula C26H20FN7 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
PubChem CID145293443
Molecular FormulaC26H20FN7
Molecular Weight449.49 g/mol
Exact Mass449.18
IUPAC Name5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2ccnc(NCc3cnc(-c4ccnc(C)c4)c(C#N)c3)c2F)ncc1N=C
InChIInChI=1S/C26H20FN7/c1-4-18-11-22(32-15-23(18)29-3)21-6-8-31-26(24(21)27)34-14-17-10-20(12-28)25(33-13-17)19-5-7-30-16(2)9-19/h4-11,13,15H,1,3,14H2,2H3,(H,31,34)
InChIKeyPQKZEVMBPXSREN-UHFFFAOYSA-N
XLogP5.51
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 66556536
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CID 72703518
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CID 118310209
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CID 46927364
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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile (CID 145293443) is 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile is C=Cc1cc(-c2ccnc(NCc3cnc(-c4ccnc(C)c4)c(C#N)c3)c2F)ncc1N=C.
What is the InChIKey of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
The InChIKey is PQKZEVMBPXSREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7/c1-4-18-11-22(32-15-23(18)29-3)21-6-8-31-26(24(21)27)34-14-17-10-20(12-28)25(33-13-17)19-5-7-30-16(2)9-19/h4-11,13,15H,1,3,14H2,2H3,(H,31,34).
What are the key properties of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile has a molecular weight of 449.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile is sourced from PubChem (CID 145293443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).