N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide

C16H13F2N3O3 — CID 90577594

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCC#CCOc2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C16H13F2N3O3/c1-21-15(22)7-5-13(20-21)16(23)19-8-2-3-9-24-14-6-4-11(17)10-12(14)18/h4-7,10H,8-9H2,1H3,(H,19,23)
InChIKeyJXDVJKHDFLPJNJ-UHFFFAOYSA-N
MW333.29 g/mol
LogP0.87
Rot. Bonds4

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 90577594) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID90577594
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCC#CCOc2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C16H13F2N3O3/c1-21-15(22)7-5-13(20-21)16(23)19-8-2-3-9-24-14-6-4-11(17)10-12(14)18/h4-7,10H,8-9H2,1H3,(H,19,23)
InChIKeyJXDVJKHDFLPJNJ-UHFFFAOYSA-N
XLogP0.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 90577595
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90580413
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90577798
N-[2-(4-fluorophenoxy)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 37361215
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90577590
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577816

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 90577594) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)NCC#CCOc2ccc(F)cc2F)ccc1=O.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is JXDVJKHDFLPJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-21-15(22)7-5-13(20-21)16(23)19-8-2-3-9-24-14-6-4-11(17)10-12(14)18/h4-7,10H,8-9H2,1H3,(H,19,23).
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 333.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 90577594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).