methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate

C18H15FN4O2 — CID 23244732

IUPACmethyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(F)cc1)N/C=C(/C#N)c1ccccn1
InChIInChI=1S/C18H15FN4O2/c1-25-18(24)17(12-22-15-7-5-14(19)6-8-15)23-11-13(10-20)16-4-2-3-9-21-16/h2-9,11-12,22-23H,1H3/b13-11-,17-12+
InChIKeyUYBPTYVXIFEFFK-RTNVFWHRSA-N
MW338.34 g/mol
LogP2.80
Rot. Bonds6

About methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate

methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate (PubChem CID 23244732) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate
PubChem CID23244732
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Namemethyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(F)cc1)N/C=C(/C#N)c1ccccn1
InChIInChI=1S/C18H15FN4O2/c1-25-18(24)17(12-22-15-7-5-14(19)6-8-15)23-11-13(10-20)16-4-2-3-9-21-16/h2-9,11-12,22-23H,1H3/b13-11-,17-12+
InChIKeyUYBPTYVXIFEFFK-RTNVFWHRSA-N
XLogP2.80
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate with MolForge

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Related Compounds

ethyl (Z)-3-[[(Z)-1-(4-fluoroanilino)-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 101123648
ethyl (E)-3-[[(E)-1-anilino-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 10861504
ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate
CID 135753584
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate
CID 101123388
(Z)-3-[5-(4-fluorophenyl)thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 24604426
3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]pyridine-2-carboxamide
CID 7908354
(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethanone
CID 79022615
4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
CID 158850152
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18532266

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate (CID 23244732) is methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate is COC(=O)/C(=C\Nc1ccc(F)cc1)N/C=C(/C#N)c1ccccn1.
What is the InChIKey of methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate?
The InChIKey is UYBPTYVXIFEFFK-RTNVFWHRSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-25-18(24)17(12-22-15-7-5-14(19)6-8-15)23-11-13(10-20)16-4-2-3-9-21-16/h2-9,11-12,22-23H,1H3/b13-11-,17-12+.
What are the key properties of methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate?
methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate has a molecular weight of 338.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate is sourced from PubChem (CID 23244732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).