methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate

C21H17F2N5O4 — CID 151490981

IUPACmethyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1
InChIInChI=1S/C21H17F2N5O4/c1-31-21(30)20-16(9-15(26-27-20)19-13(22)3-2-4-14(19)23)25-17-6-5-12(10-24-17)28-7-8-32-11-18(28)29/h2-6,9-10H,7-8,11H2,1H3,(H,24,25,26)
InChIKeyPOLMWQVGUOSTDM-UHFFFAOYSA-N
MW441.39 g/mol
LogP2.71
Rot. Bonds5

About methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate

methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate (PubChem CID 151490981) has the molecular formula C21H17F2N5O4 and a molecular weight of 441.39 g/mol. Its IUPAC name is methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate
PubChem CID151490981
Molecular FormulaC21H17F2N5O4
Molecular Weight441.39 g/mol
Exact Mass441.12
IUPAC Namemethyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1
InChIInChI=1S/C21H17F2N5O4/c1-31-21(30)20-16(9-15(26-27-20)19-13(22)3-2-4-14(19)23)25-17-6-5-12(10-24-17)28-7-8-32-11-18(28)29/h2-6,9-10H,7-8,11H2,1H3,(H,24,25,26)
InChIKeyPOLMWQVGUOSTDM-UHFFFAOYSA-N
XLogP2.71
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate (CID 151490981) is methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1.
What is the InChIKey of methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate?
The InChIKey is POLMWQVGUOSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O4/c1-31-21(30)20-16(9-15(26-27-20)19-13(22)3-2-4-14(19)23)25-17-6-5-12(10-24-17)28-7-8-32-11-18(28)29/h2-6,9-10H,7-8,11H2,1H3,(H,24,25,26).
What are the key properties of methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate?
methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate has a molecular weight of 441.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-difluorophenyl)-4-[[5-(3-oxomorpholin-4-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate is sourced from PubChem (CID 151490981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).