1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea

C31H32Cl2N6O3 — CID 46238723

IUPAC1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea
SMILESCCn1nc(-c2cccc(-c3cccc(OCCCN4CCCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C31H32Cl2N6O3/c1-2-39-30(40)28(35-31(41)36-29-25(32)19-34-20-26(29)33)18-27(37-39)23-10-5-8-21(16-23)22-9-6-11-24(17-22)42-15-7-14-38-12-3-4-13-38/h5-6,8-11,16-20H,2-4,7,12-15H2,1H3,(H2,34,35,36,41)
InChIKeyQDWHNZVNIVEFSC-UHFFFAOYSA-N
MW607.54 g/mol
LogP6.81
Rot. Bonds10

About 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea

1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea (PubChem CID 46238723) has the molecular formula C31H32Cl2N6O3 and a molecular weight of 607.54 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea
PubChem CID46238723
Molecular FormulaC31H32Cl2N6O3
Molecular Weight607.54 g/mol
Exact Mass606.19
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea
SMILESCCn1nc(-c2cccc(-c3cccc(OCCCN4CCCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C31H32Cl2N6O3/c1-2-39-30(40)28(35-31(41)36-29-25(32)19-34-20-26(29)33)18-27(37-39)23-10-5-8-21(16-23)22-9-6-11-24(17-22)42-15-7-14-38-12-3-4-13-38/h5-6,8-11,16-20H,2-4,7,12-15H2,1H3,(H2,34,35,36,41)
InChIKeyQDWHNZVNIVEFSC-UHFFFAOYSA-N
XLogP6.81
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea (CID 46238723) is 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea is CCn1nc(-c2cccc(-c3cccc(OCCCN4CCCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea?
The InChIKey is QDWHNZVNIVEFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O3/c1-2-39-30(40)28(35-31(41)36-29-25(32)19-34-20-26(29)33)18-27(37-39)23-10-5-8-21(16-23)22-9-6-11-24(17-22)42-15-7-14-38-12-3-4-13-38/h5-6,8-11,16-20H,2-4,7,12-15H2,1H3,(H2,34,35,36,41).
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea?
1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea has a molecular weight of 607.54 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea is sourced from PubChem (CID 46238723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).