[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C13H10ClF3N4O4 — CID 3383744

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESO=C1CCC(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)=NN1
InChIInChI=1S/C13H10ClF3N4O4/c14-7-3-6(13(15,16)17)4-18-11(7)19-10(23)5-25-12(24)8-1-2-9(22)21-20-8/h3-4H,1-2,5H2,(H,21,22)(H,18,19,23)
InChIKeyFLSUJYDDHKOLEM-UHFFFAOYSA-N
MW378.69 g/mol
LogP1.50
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 3383744) has the molecular formula C13H10ClF3N4O4 and a molecular weight of 378.69 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID3383744
Molecular FormulaC13H10ClF3N4O4
Molecular Weight378.69 g/mol
Exact Mass378.03
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESO=C1CCC(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)=NN1
InChIInChI=1S/C13H10ClF3N4O4/c14-7-3-6(13(15,16)17)4-18-11(7)19-10(23)5-25-12(24)8-1-2-9(22)21-20-8/h3-4H,1-2,5H2,(H,21,22)(H,18,19,23)
InChIKeyFLSUJYDDHKOLEM-UHFFFAOYSA-N
XLogP1.50
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] propanoate
CID 2100853
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 2560818
Ethyl 5-({2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}carbonyl)-4,5-dihydro-3-isoxazolecarboxylate
CID 3811416
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 3947331
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 4213516
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2377183
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 4372622
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 2367339
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 2385546
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate
CID 71887860
ethyl (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 1471563

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 3383744) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is O=C1CCC(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)=NN1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is FLSUJYDDHKOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O4/c14-7-3-6(13(15,16)17)4-18-11(7)19-10(23)5-25-12(24)8-1-2-9(22)21-20-8/h3-4H,1-2,5H2,(H,21,22)(H,18,19,23).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 378.69 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 3383744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).