N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide

C19H16F3N5O — CID 155574887

IUPACN-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(\C=C\C(F)(F)F)c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1N
InChIInChI=1S/C19H16F3N5O/c1-10-11(2)17(26-9-12(10)8-23)18(28)27-13-3-4-15(24)14(7-13)16(25)5-6-19(20,21)22/h3-7,9,25H,24H2,1-2H3,(H,27,28)/b6-5+,25-16+
InChIKeyXEJOZHIWNKSXPX-SCJZVMIASA-N
MW387.37 g/mol
LogP3.89
Rot. Bonds4

About N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide

N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide (PubChem CID 155574887) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
PubChem CID155574887
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC NameN-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(\C=C\C(F)(F)F)c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1N
InChIInChI=1S/C19H16F3N5O/c1-10-11(2)17(26-9-12(10)8-23)18(28)27-13-3-4-15(24)14(7-13)16(25)5-6-19(20,21)22/h3-7,9,25H,24H2,1-2H3,(H,27,28)/b6-5+,25-16+
InChIKeyXEJOZHIWNKSXPX-SCJZVMIASA-N
XLogP3.89
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
The IUPAC name of N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide (CID 155574887) is N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide is [H]/N=C(\C=C\C(F)(F)F)c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1N.
What is the InChIKey of N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
The InChIKey is XEJOZHIWNKSXPX-SCJZVMIASA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-10-11(2)17(26-9-12(10)8-23)18(28)27-13-3-4-15(24)14(7-13)16(25)5-6-19(20,21)22/h3-7,9,25H,24H2,1-2H3,(H,27,28)/b6-5+,25-16+.
What are the key properties of N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide has a molecular weight of 387.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155574887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).