methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

C24H22ClF4N5O2 — CID 59191615

IUPACmethyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(Cl)c4)c(C)c3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H22ClF4N5O2/c1-13-14(2)22(32-31-21(13)15-4-5-19(26)18(25)10-15)34-8-6-33(7-9-34)20-11-17(24(27,28)29)16(12-30-20)23(35)36-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyZJHDMRCLHFUTQT-UHFFFAOYSA-N
MW523.92 g/mol
LogP5.08
Rot. Bonds4

About methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59191615) has the molecular formula C24H22ClF4N5O2 and a molecular weight of 523.92 g/mol. Its IUPAC name is methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59191615
Molecular FormulaC24H22ClF4N5O2
Molecular Weight523.92 g/mol
Exact Mass523.14
IUPAC Namemethyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(Cl)c4)c(C)c3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H22ClF4N5O2/c1-13-14(2)22(32-31-21(13)15-4-5-19(26)18(25)10-15)34-8-6-33(7-9-34)20-11-17(24(27,28)29)16(12-30-20)23(35)36-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyZJHDMRCLHFUTQT-UHFFFAOYSA-N
XLogP5.08
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59191615) is methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(Cl)c4)c(C)c3C)CC2)cc1C(F)(F)F.
What is the InChIKey of methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZJHDMRCLHFUTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N5O2/c1-13-14(2)22(32-31-21(13)15-4-5-19(26)18(25)10-15)34-8-6-33(7-9-34)20-11-17(24(27,28)29)16(12-30-20)23(35)36-3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 523.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59191615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).