1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea

C17H21FN6O — CID 71807479

IUPAC1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)Nc1ccccc1F
InChIInChI=1S/C17H21FN6O/c18-14-5-1-2-6-15(14)22-17(25)20-8-7-19-16-11-13(12-21-23-16)24-9-3-4-10-24/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,23)(H2,20,22,25)
InChIKeyWWARJRCVMYKFFC-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.45
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea

1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea (PubChem CID 71807479) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
PubChem CID71807479
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)Nc1ccccc1F
InChIInChI=1S/C17H21FN6O/c18-14-5-1-2-6-15(14)22-17(25)20-8-7-19-16-11-13(12-21-23-16)24-9-3-4-10-24/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,23)(H2,20,22,25)
InChIKeyWWARJRCVMYKFFC-UHFFFAOYSA-N
XLogP2.45
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea (CID 71807479) is 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea is O=C(NCCNc1cc(N2CCCC2)cnn1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea?
The InChIKey is WWARJRCVMYKFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c18-14-5-1-2-6-15(14)22-17(25)20-8-7-19-16-11-13(12-21-23-16)24-9-3-4-10-24/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,23)(H2,20,22,25).
What are the key properties of 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea?
1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea is sourced from PubChem (CID 71807479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).