N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide

C20H16F2N4O — CID 142835675

IUPACN-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=O)C2(C#N)CC2)c(F)cc1N
InChIInChI=1S/C20H16F2N4O/c21-13-4-1-12(2-5-13)3-6-16(24)14-9-18(15(22)10-17(14)25)26-19(27)20(11-23)7-8-20/h1-6,9-10,24H,7-8,25H2,(H,26,27)/b6-3+,24-16+
InChIKeyWTGAFPJBRFKLOP-JFYSUSAFSA-N
MW366.37 g/mol
LogP3.87
Rot. Bonds5

About N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide

N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 142835675) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID142835675
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC NameN-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=O)C2(C#N)CC2)c(F)cc1N
InChIInChI=1S/C20H16F2N4O/c21-13-4-1-12(2-5-13)3-6-16(24)14-9-18(15(22)10-17(14)25)26-19(27)20(11-23)7-8-20/h1-6,9-10,24H,7-8,25H2,(H,26,27)/b6-3+,24-16+
InChIKeyWTGAFPJBRFKLOP-JFYSUSAFSA-N
XLogP3.87
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine
CID 142836559
2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine
CID 142835684
N-[4-amino-2-fluoro-5-[(E)-3-naphthalen-2-ylprop-2-enimidoyl]phenyl]cyclopropanecarboxamide
CID 142836347
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534
N-(5-bromo-2-fluorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 80598354
N-(2-bromo-5-fluorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 107625940
1-cyano-N-(2,4,6-trifluorophenyl)cyclopropane-1-carboxamide
CID 80592357
1-cyano-N-(2,3-difluorophenyl)cyclopropane-1-carboxamide
CID 80598733
N-(2-chloro-5-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 107528618
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
1-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 63037709
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide (CID 142835675) is N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide is [H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=O)C2(C#N)CC2)c(F)cc1N.
What is the InChIKey of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is WTGAFPJBRFKLOP-JFYSUSAFSA-N. The full InChI is InChI=1S/C20H16F2N4O/c21-13-4-1-12(2-5-13)3-6-16(24)14-9-18(15(22)10-17(14)25)26-19(27)20(11-23)7-8-20/h1-6,9-10,24H,7-8,25H2,(H,26,27)/b6-3+,24-16+.
What are the key properties of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 366.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 142835675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).