1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea

C18H17ClFN7O — CID 42111814

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN7O/c19-13-11-12(4-5-14(13)20)24-18(28)23-10-9-22-16-6-7-17(27-26-16)25-15-3-1-2-8-21-15/h1-8,11H,9-10H2,(H,22,26)(H,21,25,27)(H2,23,24,28)
InChIKeyBZHXNNKWMSWBDT-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.64
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 42111814) has the molecular formula C18H17ClFN7O and a molecular weight of 401.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
PubChem CID42111814
Molecular FormulaC18H17ClFN7O
Molecular Weight401.83 g/mol
Exact Mass401.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN7O/c19-13-11-12(4-5-14(13)20)24-18(28)23-10-9-22-16-6-7-17(27-26-16)25-15-3-1-2-8-21-15/h1-8,11H,9-10H2,(H,22,26)(H,21,25,27)(H2,23,24,28)
InChIKeyBZHXNNKWMSWBDT-UHFFFAOYSA-N
XLogP3.64
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea (CID 42111814) is 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea is O=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is BZHXNNKWMSWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O/c19-13-11-12(4-5-14(13)20)24-18(28)23-10-9-22-16-6-7-17(27-26-16)25-15-3-1-2-8-21-15/h1-8,11H,9-10H2,(H,22,26)(H,21,25,27)(H2,23,24,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 401.83 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 42111814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).