4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile

C21H16FN5 — CID 75203846

IUPAC4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H16FN5/c1-13-9-16(12-24)10-14(2)20(13)26-19-8-7-18(22)21(27-19)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27)
InChIKeyJUEIHDIUDUUHTD-UHFFFAOYSA-N
MW357.39 g/mol
LogP5.07
Rot. Bonds4

About 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile

4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile (PubChem CID 75203846) has the molecular formula C21H16FN5 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile
PubChem CID75203846
Molecular FormulaC21H16FN5
Molecular Weight357.39 g/mol
Exact Mass357.14
IUPAC Name4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H16FN5/c1-13-9-16(12-24)10-14(2)20(13)26-19-8-7-18(22)21(27-19)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27)
InChIKeyJUEIHDIUDUUHTD-UHFFFAOYSA-N
XLogP5.07
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.39
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile (CID 75203846) is 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
The InChIKey is JUEIHDIUDUUHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5/c1-13-9-16(12-24)10-14(2)20(13)26-19-8-7-18(22)21(27-19)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27).
What are the key properties of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile has a molecular weight of 357.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 75203846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).