(E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile

C21H16ClFN4 — CID 90135467

IUPAC(E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)ccc1Nc1ccc(F)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H16ClFN4/c1-14-13-15(3-2-12-24)4-10-19(14)26-20-11-9-18(23)21(27-20)25-17-7-5-16(22)6-8-17/h2-11,13H,1H3,(H2,25,26,27)/b3-2+
InChIKeyBRBUNEJLHFMDIG-NSCUHMNNSA-N
MW378.84 g/mol
LogP6.21
Rot. Bonds5

About (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile

(E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile (PubChem CID 90135467) has the molecular formula C21H16ClFN4 and a molecular weight of 378.84 g/mol. Its IUPAC name is (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile
PubChem CID90135467
Molecular FormulaC21H16ClFN4
Molecular Weight378.84 g/mol
Exact Mass378.10
IUPAC Name(E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)ccc1Nc1ccc(F)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H16ClFN4/c1-14-13-15(3-2-12-24)4-10-19(14)26-20-11-9-18(23)21(27-20)25-17-7-5-16(22)6-8-17/h2-11,13H,1H3,(H2,25,26,27)/b3-2+
InChIKeyBRBUNEJLHFMDIG-NSCUHMNNSA-N
XLogP6.21
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.84
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile (CID 90135467) is (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)ccc1Nc1ccc(F)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile?
The InChIKey is BRBUNEJLHFMDIG-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H16ClFN4/c1-14-13-15(3-2-12-24)4-10-19(14)26-20-11-9-18(23)21(27-20)25-17-7-5-16(22)6-8-17/h2-11,13H,1H3,(H2,25,26,27)/b3-2+.
What are the key properties of (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile?
(E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile has a molecular weight of 378.84 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-(4-chloroanilino)-5-fluoro-2-pyridinyl]amino]-3-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 90135467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).