N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide

C20H21FN4O2 — CID 134596314

IUPACN-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide
SMILESNC(/C=C\Nc1ccnc(F)c1)=N\C(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H21FN4O2/c21-17-14-16(6-10-24-17)23-11-7-18(22)25-19(26)20(8-12-27-13-9-20)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12-13H2,(H,23,24)(H2,22,25,26)/b11-7-
InChIKeyRHEIVQYVRHWOCB-XFFZJAGNSA-N
MW368.41 g/mol
LogP2.78
Rot. Bonds5

About N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide

N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide (PubChem CID 134596314) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide
PubChem CID134596314
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide
SMILESNC(/C=C\Nc1ccnc(F)c1)=N\C(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H21FN4O2/c21-17-14-16(6-10-24-17)23-11-7-18(22)25-19(26)20(8-12-27-13-9-20)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12-13H2,(H,23,24)(H2,22,25,26)/b11-7-
InChIKeyRHEIVQYVRHWOCB-XFFZJAGNSA-N
XLogP2.78
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-fluorophenyl)cyclopropane-1-carboxamide
CID 142372068
N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 142372223
N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-1-(4-iodophenyl)cyclopropane-1-carboxamide
CID 134596118
N-[(Z)-1-amino-3-[(2-ethoxy-4-pyridinyl)amino]prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 142372160
N-[(Z)-1-amino-3-[(3,5-difluoro-2-pyridinyl)amino]prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 137282357
N-[(Z)-1-amino-3-[(5-fluoro-6-methoxy-3-pyridinyl)amino]prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 134596949
N-[(Z)-1-amino-3-[(5-chloro-2-pyridinyl)amino]prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 137282358
N-[(Z)-1-amino-3-(3,5-difluoroanilino)prop-2-enylidene]-1-(3-fluoro-2-pyridinyl)-2-methylcyclopropane-1-carboxamide
CID 142372099
4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid
CID 96790013
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
N-(2-methoxypyrimidin-5-yl)-4-phenyloxane-4-carboxamide
CID 122301497
N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
CID 134596485

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide (CID 134596314) is N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide is NC(/C=C\Nc1ccnc(F)c1)=N\C(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide?
The InChIKey is RHEIVQYVRHWOCB-XFFZJAGNSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-17-14-16(6-10-24-17)23-11-7-18(22)25-19(26)20(8-12-27-13-9-20)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12-13H2,(H,23,24)(H2,22,25,26)/b11-7-.
What are the key properties of N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide?
N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-[(2-fluoro-4-pyridinyl)amino]prop-2-enylidene]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 134596314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).