1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea

C17H16F2N6O — CID 122307361

IUPAC1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
SMILESO=C(NCCNc1ccc(-n2cccc2)nn1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H16F2N6O/c18-12-3-4-13(19)14(11-12)22-17(26)21-8-7-20-15-5-6-16(24-23-15)25-9-1-2-10-25/h1-6,9-11H,7-8H2,(H,20,23)(H2,21,22,26)
InChIKeyFJJFSLWVALMPJO-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.78
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea

1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea (PubChem CID 122307361) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
PubChem CID122307361
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
SMILESO=C(NCCNc1ccc(-n2cccc2)nn1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H16F2N6O/c18-12-3-4-13(19)14(11-12)22-17(26)21-8-7-20-15-5-6-16(24-23-15)25-9-1-2-10-25/h1-6,9-11H,7-8H2,(H,20,23)(H2,21,22,26)
InChIKeyFJJFSLWVALMPJO-UHFFFAOYSA-N
XLogP2.78
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 71799952
1-(2-ethylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307316
1-(3-chloro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307308
1-(2,4-difluorophenyl)-3-[2-[(6-methylpyridazin-3-yl)amino]ethyl]urea
CID 56700309
2-(2-chlorophenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122307372
1-(2,5-difluorophenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327886
4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122307616
1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328643
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]methanesulfonamide
CID 122307552
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307300
1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122292701

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea (CID 122307361) is 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea is O=C(NCCNc1ccc(-n2cccc2)nn1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
The InChIKey is FJJFSLWVALMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c18-12-3-4-13(19)14(11-12)22-17(26)21-8-7-20-15-5-6-16(24-23-15)25-9-1-2-10-25/h1-6,9-11H,7-8H2,(H,20,23)(H2,21,22,26).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea has a molecular weight of 358.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea is sourced from PubChem (CID 122307361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).