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

C20H16ClFN4 — CID 90134188

IUPAC4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16ClFN4/c1-12-9-14(11-23)10-13(2)19(12)25-18-8-7-17(22)20(26-18)24-16-5-3-15(21)4-6-16/h3-10H,1-2H3,(H2,24,25,26)
InChIKeyGVGRSQPVEMNUHK-UHFFFAOYSA-N
MW366.83 g/mol
LogP5.85
Rot. Bonds4

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

4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile (PubChem CID 90134188) has the molecular formula C20H16ClFN4 and a molecular weight of 366.83 g/mol. Its IUPAC name is 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile
PubChem CID90134188
Molecular FormulaC20H16ClFN4
Molecular Weight366.83 g/mol
Exact Mass366.10
IUPAC Name4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16ClFN4/c1-12-9-14(11-23)10-13(2)19(12)25-18-8-7-17(22)20(26-18)24-16-5-3-15(21)4-6-16/h3-10H,1-2H3,(H2,24,25,26)
InChIKeyGVGRSQPVEMNUHK-UHFFFAOYSA-N
XLogP5.85
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.83
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile (CID 90134188) is 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
The InChIKey is GVGRSQPVEMNUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4/c1-12-9-14(11-23)10-13(2)19(12)25-18-8-7-17(22)20(26-18)24-16-5-3-15(21)4-6-16/h3-10H,1-2H3,(H2,24,25,26).
What are the key properties of 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile?
4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile has a molecular weight of 366.83 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 90134188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).