methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate

C25H25ClFN5O4S — CID 151583536

IUPACmethyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(S(=O)(=O)N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C25H25ClFN5O4S/c1-36-25(33)24-22(15-21(29-30-24)23-19(26)3-2-4-20(23)27)28-16-5-9-18(10-6-16)37(34,35)32-13-11-31(12-14-32)17-7-8-17/h2-6,9-10,15,17H,7-8,11-14H2,1H3,(H,28,29)
InChIKeyQGZOPCSNNWFXKW-UHFFFAOYSA-N
MW546.02 g/mol
LogP3.93
Rot. Bonds7

About methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate

methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate (PubChem CID 151583536) has the molecular formula C25H25ClFN5O4S and a molecular weight of 546.02 g/mol. Its IUPAC name is methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate
PubChem CID151583536
Molecular FormulaC25H25ClFN5O4S
Molecular Weight546.02 g/mol
Exact Mass545.13
IUPAC Namemethyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(S(=O)(=O)N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C25H25ClFN5O4S/c1-36-25(33)24-22(15-21(29-30-24)23-19(26)3-2-4-20(23)27)28-16-5-9-18(10-6-16)37(34,35)32-13-11-31(12-14-32)17-7-8-17/h2-6,9-10,15,17H,7-8,11-14H2,1H3,(H,28,29)
InChIKeyQGZOPCSNNWFXKW-UHFFFAOYSA-N
XLogP3.93
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.02
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate (CID 151583536) is methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(S(=O)(=O)N2CCN(C3CC3)CC2)cc1.
What is the InChIKey of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate?
The InChIKey is QGZOPCSNNWFXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O4S/c1-36-25(33)24-22(15-21(29-30-24)23-19(26)3-2-4-20(23)27)28-16-5-9-18(10-6-16)37(34,35)32-13-11-31(12-14-32)17-7-8-17/h2-6,9-10,15,17H,7-8,11-14H2,1H3,(H,28,29).
What are the key properties of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate?
methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate has a molecular weight of 546.02 g/mol, XLogP of 3.93, 7 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-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate is sourced from PubChem (CID 151583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).