1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde

C28H31F2N7O3 — CID 143163658

IUPAC1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde
SMILESC=CN1N=CN=C(Oc2ccc(NC(=O)NC)cc2F)/C1=C(C)\C(C)=C\N(C)N=C.O=CCc1ccc(F)cc1
InChIInChI=1S/C20H24FN7O2.C8H7FO/c1-7-28-18(14(3)13(2)11-27(6)23-5)19(24-12-25-28)30-17-9-8-15(10-16(17)21)26-20(29)22-4;9-8-3-1-7(2-4-8)5-6-10/h7-12H,1,5H2,2-4,6H3,(H2,22,26,29);1-4,6H,5H2/b13-11+,18-14+;
InChIKeyCYRVOSYIGJQKOD-ROQPNSNJSA-N
MW551.60 g/mol
LogP5.05
Rot. Bonds8

About 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde

1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde (PubChem CID 143163658) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde.

Molecular Properties

Compound Name1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde
PubChem CID143163658
Molecular FormulaC28H31F2N7O3
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Name1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde
SMILESC=CN1N=CN=C(Oc2ccc(NC(=O)NC)cc2F)/C1=C(C)\C(C)=C\N(C)N=C.O=CCc1ccc(F)cc1
InChIInChI=1S/C20H24FN7O2.C8H7FO/c1-7-28-18(14(3)13(2)11-27(6)23-5)19(24-12-25-28)30-17-9-8-15(10-16(17)21)26-20(29)22-4;9-8-3-1-7(2-4-8)5-6-10/h7-12H,1,5H2,2-4,6H3,(H2,22,26,29);1-4,6H,5H2/b13-11+,18-14+;
InChIKeyCYRVOSYIGJQKOD-ROQPNSNJSA-N
XLogP5.05
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[5-[(4-aminopiperidin-1-yl)methyl]-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 24752846
2-(4-(3-(2-ethoxyphenyl)ureido)phenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 49675527
N-(2-ethoxyphenyl)-2-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 53029698
N-[[4-(7aH-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58710205
N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]cyclohexanecarboxamide
CID 70891915
(E)-2,3-bis(4-fluorophenyl)-N-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enamide
CID 71011255
N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide
CID 123308051
N-[2-[4-[[5-[(4-aminopiperidin-1-yl)methyl]-7-(2-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluoroanilino]ethyl]-2-(4-fluorophenyl)acetamide
CID 123548000
N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
CID 129014552
2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide
CID 143163642
ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate
CID 143163699
[(E)-1-[(6E)-6-ethylidene-5-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1,2,4-triazin-1-yl]prop-1-en-2-yl] N-ethylcarbamate
CID 143163732

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde?
The IUPAC name of 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde (CID 143163658) is 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde.
What is the SMILES notation for 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde?
The canonical SMILES for 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde is C=CN1N=CN=C(Oc2ccc(NC(=O)NC)cc2F)/C1=C(C)\C(C)=C\N(C)N=C.O=CCc1ccc(F)cc1.
What is the InChIKey of 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde?
The InChIKey is CYRVOSYIGJQKOD-ROQPNSNJSA-N. The full InChI is InChI=1S/C20H24FN7O2.C8H7FO/c1-7-28-18(14(3)13(2)11-27(6)23-5)19(24-12-25-28)30-17-9-8-15(10-16(17)21)26-20(29)22-4;9-8-3-1-7(2-4-8)5-6-10/h7-12H,1,5H2,2-4,6H3,(H2,22,26,29);1-4,6H,5H2/b13-11+,18-14+;.
What are the key properties of 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde?
1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde has a molecular weight of 551.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(6E)-1-ethenyl-6-[(E)-3-methyl-4-[methyl-(methylideneamino)amino]but-3-en-2-ylidene]-1,2,4-triazin-5-yl]oxy]-3-fluorophenyl]-3-methylurea;2-(4-fluorophenyl)acetaldehyde is sourced from PubChem (CID 143163658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).