ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate

C20H16F2N4O3 — CID 113050458

IUPACethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)nn2)cc1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-20(28)12-3-6-14(7-4-12)23-17-9-10-18(26-25-17)24-19(27)13-5-8-15(21)16(22)11-13/h3-11H,2H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyXEFGTFQNDJWECZ-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.93
Rot. Bonds6

About ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate

ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate (PubChem CID 113050458) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
PubChem CID113050458
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Nameethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)nn2)cc1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-20(28)12-3-6-14(7-4-12)23-17-9-10-18(26-25-17)24-19(27)13-5-8-15(21)16(22)11-13/h3-11H,2H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyXEFGTFQNDJWECZ-UHFFFAOYSA-N
XLogP3.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(thiophene-2-carbonylamino)pyridazin-3-yl]amino]benzoate
CID 113050437
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127759
ethyl 4-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127130
N-[6-(3-chloroanilino)pyridazin-3-yl]-3,4-difluorobenzamide
CID 113047474
ethyl 4-[[6-(4-ethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127983
ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222573
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362
ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127567
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113021804
ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113036371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate (CID 113050458) is ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3)nn2)cc1.
What is the InChIKey of ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate?
The InChIKey is XEFGTFQNDJWECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-2-29-20(28)12-3-6-14(7-4-12)23-17-9-10-18(26-25-17)24-19(27)13-5-8-15(21)16(22)11-13/h3-11H,2H2,1H3,(H,23,25)(H,24,26,27).
What are the key properties of ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate?
ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate has a molecular weight of 398.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113050458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).