1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea

C25H27F2N5O3 — CID 59849763

IUPAC1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C25H27F2N5O3/c26-20-14-19(15-21(27)16-20)23-5-6-24(33)32(30-23)17-18-3-1-4-22(13-18)29-25(34)28-7-2-8-31-9-11-35-12-10-31/h1,3-6,13-16H,2,7-12,17H2,(H2,28,29,34)
InChIKeyYYDYDPRVUPCHEO-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.08
Rot. Bonds8

About 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 59849763) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID59849763
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C25H27F2N5O3/c26-20-14-19(15-21(27)16-20)23-5-6-24(33)32(30-23)17-18-3-1-4-22(13-18)29-25(34)28-7-2-8-31-9-11-35-12-10-31/h1,3-6,13-16H,2,7-12,17H2,(H2,28,29,34)
InChIKeyYYDYDPRVUPCHEO-UHFFFAOYSA-N
XLogP3.08
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16122938
3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849751
3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849760
3-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]phenyl]-1,3-diazinane-2,4-dione
CID 69319479
4-N,4-N-diethyl-1-N-[3-[[3-(3-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]piperidine-1,4-dicarboxamide
CID 72199159
methyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 118729329
ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 118729330
N-(4-fluorophenyl)-5-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134135105
2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581748
4-N,4-N-diethyl-1-N-[3-[[3-(2-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]piperidine-1,4-dicarboxamide
CID 72198955
4-N,4-N-diethyl-1-N-[3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]piperidine-1,4-dicarboxamide
CID 72199158
4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide
CID 73351902

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 59849763) is 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea is O=C(NCCCN1CCOCC1)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is YYDYDPRVUPCHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c26-20-14-19(15-21(27)16-20)23-5-6-24(33)32(30-23)17-18-3-1-4-22(13-18)29-25(34)28-7-2-8-31-9-11-35-12-10-31/h1,3-6,13-16H,2,7-12,17H2,(H2,28,29,34).
What are the key properties of 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 483.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 59849763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).