methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate

C21H22F2N6O2 — CID 151849498

IUPACmethyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1cnn(C2CCN(C)CC2)c1
InChIInChI=1S/C21H22F2N6O2/c1-28-8-6-14(7-9-28)29-12-13(11-24-29)25-18-10-17(26-27-20(18)21(30)31-2)19-15(22)4-3-5-16(19)23/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)
InChIKeySIJHMNXJCBRUHU-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.42
Rot. Bonds5

About methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate

methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate (PubChem CID 151849498) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate
PubChem CID151849498
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Namemethyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1cnn(C2CCN(C)CC2)c1
InChIInChI=1S/C21H22F2N6O2/c1-28-8-6-14(7-9-28)29-12-13(11-24-29)25-18-10-17(26-27-20(18)21(30)31-2)19-15(22)4-3-5-16(19)23/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)
InChIKeySIJHMNXJCBRUHU-UHFFFAOYSA-N
XLogP3.42
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate (CID 151849498) is methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1cnn(C2CCN(C)CC2)c1.
What is the InChIKey of methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate?
The InChIKey is SIJHMNXJCBRUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-28-8-6-14(7-9-28)29-12-13(11-24-29)25-18-10-17(26-27-20(18)21(30)31-2)19-15(22)4-3-5-16(19)23/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26).
What are the key properties of methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate?
methyl 6-(2,6-difluorophenyl)-4-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 3.42, 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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridazine-3-carboxylate is sourced from PubChem (CID 151849498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).