N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide

C18H16ClFN4O — CID 134595998

IUPACN-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1cccc(Cl)c1)=N\C(=O)C1(c2ncccc2F)CC1
InChIInChI=1S/C18H16ClFN4O/c19-12-3-1-4-13(11-12)22-10-6-15(21)24-17(25)18(7-8-18)16-14(20)5-2-9-23-16/h1-6,9-11,22H,7-8H2,(H2,21,24,25)/b10-6-
InChIKeyFDXNHVTWKMJHEC-POHAHGRESA-N
MW358.80 g/mol
LogP3.42
Rot. Bonds5

About N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide

N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 134595998) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID134595998
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC NameN-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1cccc(Cl)c1)=N\C(=O)C1(c2ncccc2F)CC1
InChIInChI=1S/C18H16ClFN4O/c19-12-3-1-4-13(11-12)22-10-6-15(21)24-17(25)18(7-8-18)16-14(20)5-2-9-23-16/h1-6,9-11,22H,7-8H2,(H2,21,24,25)/b10-6-
InChIKeyFDXNHVTWKMJHEC-POHAHGRESA-N
XLogP3.42
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 142372223
1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxylic acid
CID 84657708
N-[(Z)-1-amino-3-[(1,3-dimethylpyrazol-4-yl)amino]prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 142372106
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
(2S)-2-(3-chloroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 5397493
N-[5-(3-chloroanilino)-2-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 113033314
2-amino-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 62155044
(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide
CID 88899961
N-(3-chlorophenyl)-2-(4-fluoroanilino)pyridine-3-carboxamide
CID 23632835
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (CID 134595998) is N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is NC(/C=C\Nc1cccc(Cl)c1)=N\C(=O)C1(c2ncccc2F)CC1.
What is the InChIKey of N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is FDXNHVTWKMJHEC-POHAHGRESA-N. The full InChI is InChI=1S/C18H16ClFN4O/c19-12-3-1-4-13(11-12)22-10-6-15(21)24-17(25)18(7-8-18)16-14(20)5-2-9-23-16/h1-6,9-11,22H,7-8H2,(H2,21,24,25)/b10-6-.
What are the key properties of N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 358.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(3-chloroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134595998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).