6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide

C22H20F2N6O2 — CID 163811469

IUPAC6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nnc3C(N)=O)cc2)C(=O)C1
InChIInChI=1S/C22H20F2N6O2/c1-29-9-10-30(19(31)12-29)14-7-5-13(6-8-14)26-18-11-17(27-28-21(18)22(25)32)20-15(23)3-2-4-16(20)24/h2-8,11H,9-10,12H2,1H3,(H2,25,32)(H,26,27)
InChIKeyNNQRLFNLXYTLPF-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.54
Rot. Bonds5

About 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide

6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide (PubChem CID 163811469) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide
PubChem CID163811469
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nnc3C(N)=O)cc2)C(=O)C1
InChIInChI=1S/C22H20F2N6O2/c1-29-9-10-30(19(31)12-29)14-7-5-13(6-8-14)26-18-11-17(27-28-21(18)22(25)32)20-15(23)3-2-4-16(20)24/h2-8,11H,9-10,12H2,1H3,(H2,25,32)(H,26,27)
InChIKeyNNQRLFNLXYTLPF-UHFFFAOYSA-N
XLogP2.54
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide (CID 163811469) is 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide is CN1CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nnc3C(N)=O)cc2)C(=O)C1.
What is the InChIKey of 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The InChIKey is NNQRLFNLXYTLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-29-9-10-30(19(31)12-29)14-7-5-13(6-8-14)26-18-11-17(27-28-21(18)22(25)32)20-15(23)3-2-4-16(20)24/h2-8,11H,9-10,12H2,1H3,(H2,25,32)(H,26,27).
What are the key properties of 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide?
6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide is sourced from PubChem (CID 163811469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).