1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

C27H19F3N6O3 — CID 2815130

IUPAC1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H19F3N6O3/c28-27(29,30)19-12-7-13-20(14-19)32-26(39)34-33-22(37)16-36-25(38)21(15-31)23(17-8-3-1-4-9-17)24(35-36)18-10-5-2-6-11-18/h1-14H,16H2,(H,33,37)(H2,32,34,39)
InChIKeyZJNDBZATLVHXRM-UHFFFAOYSA-N
MW532.48 g/mol
LogP4.32
Rot. Bonds5

About 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2815130) has the molecular formula C27H19F3N6O3 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2815130
Molecular FormulaC27H19F3N6O3
Molecular Weight532.48 g/mol
Exact Mass532.15
IUPAC Name1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H19F3N6O3/c28-27(29,30)19-12-7-13-20(14-19)32-26(39)34-33-22(37)16-36-25(38)21(15-31)23(17-8-3-1-4-9-17)24(35-36)18-10-5-2-6-11-18/h1-14H,16H2,(H,33,37)(H2,32,34,39)
InChIKeyZJNDBZATLVHXRM-UHFFFAOYSA-N
XLogP4.32
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 2815130) is 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZJNDBZATLVHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O3/c28-27(29,30)19-12-7-13-20(14-19)32-26(39)34-33-22(37)16-36-25(38)21(15-31)23(17-8-3-1-4-9-17)24(35-36)18-10-5-2-6-11-18/h1-14H,16H2,(H,33,37)(H2,32,34,39).
What are the key properties of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 532.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2815130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).