methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate

C25H23ClFN5O4 — CID 163817206

IUPACmethyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCN(C3COC3)CC2=O)cc1
InChIInChI=1S/C25H23ClFN5O4/c1-35-25(34)24-21(11-20(29-30-24)23-18(26)3-2-4-19(23)27)28-15-5-7-16(8-6-15)32-10-9-31(12-22(32)33)17-13-36-14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,28,29)
InChIKeyNSJCPPFAIFACAN-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.51
Rot. Bonds6

About methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate

methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate (PubChem CID 163817206) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate
PubChem CID163817206
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Namemethyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCN(C3COC3)CC2=O)cc1
InChIInChI=1S/C25H23ClFN5O4/c1-35-25(34)24-21(11-20(29-30-24)23-18(26)3-2-4-19(23)27)28-15-5-7-16(8-6-15)32-10-9-31(12-22(32)33)17-13-36-14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,28,29)
InChIKeyNSJCPPFAIFACAN-UHFFFAOYSA-N
XLogP3.51
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(2-Chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
CID 172470708
(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide
CID 145053254
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 149886557
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylate
CID 149920878
Tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
CID 150780104
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate
CID 151583536
Methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
CID 151927451
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
CID 151946866
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylate
CID 152178668
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
CID 152196544
Methyl 6-(2,6-difluorophenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)amino]pyridazine-3-carboxylate
CID 152264708
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazine-3-carboxylate
CID 152272078

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate (CID 163817206) is methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCN(C3COC3)CC2=O)cc1.
What is the InChIKey of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate?
The InChIKey is NSJCPPFAIFACAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c1-35-25(34)24-21(11-20(29-30-24)23-18(26)3-2-4-19(23)27)28-15-5-7-16(8-6-15)32-10-9-31(12-22(32)33)17-13-36-14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,28,29).
What are the key properties of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate?
methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate has a molecular weight of 511.94 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 163817206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).