N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide

C17H16Cl2FN5O5 — CID 155922427

IUPACN-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide
SMILESCC(C)c1cc(Oc2c(Cl)cc(NC(=O)C3NOC(=O)N3)c(F)c2Cl)nn(C)c1=O
InChIInChI=1S/C17H16Cl2FN5O5/c1-6(2)7-4-10(23-25(3)16(7)27)29-13-8(18)5-9(12(20)11(13)19)21-15(26)14-22-17(28)30-24-14/h4-6,14,24H,1-3H3,(H,21,26)(H,22,28)
InChIKeyOYJRBSJZQPLBNC-UHFFFAOYSA-N
MW460.25 g/mol
LogP2.65
Rot. Bonds5

About N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide

N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide (PubChem CID 155922427) has the molecular formula C17H16Cl2FN5O5 and a molecular weight of 460.25 g/mol. Its IUPAC name is N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide
PubChem CID155922427
Molecular FormulaC17H16Cl2FN5O5
Molecular Weight460.25 g/mol
Exact Mass459.05
IUPAC NameN-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide
SMILESCC(C)c1cc(Oc2c(Cl)cc(NC(=O)C3NOC(=O)N3)c(F)c2Cl)nn(C)c1=O
InChIInChI=1S/C17H16Cl2FN5O5/c1-6(2)7-4-10(23-25(3)16(7)27)29-13-8(18)5-9(12(20)11(13)19)21-15(26)14-22-17(28)30-24-14/h4-6,14,24H,1-3H3,(H,21,26)(H,22,28)
InChIKeyOYJRBSJZQPLBNC-UHFFFAOYSA-N
XLogP2.65
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide?
The IUPAC name of N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide (CID 155922427) is N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide?
The canonical SMILES for N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide is CC(C)c1cc(Oc2c(Cl)cc(NC(=O)C3NOC(=O)N3)c(F)c2Cl)nn(C)c1=O.
What is the InChIKey of N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide?
The InChIKey is OYJRBSJZQPLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN5O5/c1-6(2)7-4-10(23-25(3)16(7)27)29-13-8(18)5-9(12(20)11(13)19)21-15(26)14-22-17(28)30-24-14/h4-6,14,24H,1-3H3,(H,21,26)(H,22,28).
What are the key properties of N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide?
N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide has a molecular weight of 460.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-5-oxo-1,2,4-oxadiazolidine-3-carboxamide is sourced from PubChem (CID 155922427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).