4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile

C22H15F2N5 — CID 127032186

IUPAC4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H15F2N5/c1-14-11-16(3-2-10-25)12-19(24)21(14)28-20-9-8-18(23)22(29-20)27-17-6-4-15(13-26)5-7-17/h2-9,11-12H,1H3,(H2,27,28,29)/b3-2+
InChIKeyJRDYJNXQMAPBPP-NSCUHMNNSA-N
MW387.39 g/mol
LogP5.56
Rot. Bonds5

About 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile

4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile (PubChem CID 127032186) has the molecular formula C22H15F2N5 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
PubChem CID127032186
Molecular FormulaC22H15F2N5
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H15F2N5/c1-14-11-16(3-2-10-25)12-19(24)21(14)28-20-9-8-18(23)22(29-20)27-17-6-4-15(13-26)5-7-17/h2-9,11-12H,1H3,(H2,27,28,29)/b3-2+
InChIKeyJRDYJNXQMAPBPP-NSCUHMNNSA-N
XLogP5.56
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dapivirine
CID 214347
Rilpivirine
CID 6451164
Rilpivirine Hydrochloride
CID 11711114
3-Pyridinecarbonitrile, 4-methyl-2,6-bis[(4-methylphenyl)amino]-5-[2-[2-(trifluoromethyl)phenyl]diazenyl]-
CID 11605744
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 488777
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270789
Rilpivirine, (Z)-
CID 5270790
4,6-dimethyl-N-phenylquinolin-2-amine
CID 687170

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile (CID 127032186) is 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The InChIKey is JRDYJNXQMAPBPP-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H15F2N5/c1-14-11-16(3-2-10-25)12-19(24)21(14)28-20-9-8-18(23)22(29-20)27-17-6-4-15(13-26)5-7-17/h2-9,11-12H,1H3,(H2,27,28,29)/b3-2+.
What are the key properties of 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile has a molecular weight of 387.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 127032186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).