methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C23H25FN6O2 — CID 67179891

IUPACmethyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)cc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C23H25FN6O2/c1-14-13-29(9-10-30(14)20-12-25-19(11-26-20)23(31)32-4)22-16(3)15(2)21(27-28-22)17-5-7-18(24)8-6-17/h5-8,11-12,14H,9-10,13H2,1-4H3/t14-/m1/s1
InChIKeyQCCXYBNJIZRUNY-CQSZACIVSA-N
MW436.49 g/mol
LogP3.19
Rot. Bonds4

About methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67179891) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID67179891
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Namemethyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)cc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C23H25FN6O2/c1-14-13-29(9-10-30(14)20-12-25-19(11-26-20)23(31)32-4)22-16(3)15(2)21(27-28-22)17-5-7-18(24)8-6-17/h5-8,11-12,14H,9-10,13H2,1-4H3/t14-/m1/s1
InChIKeyQCCXYBNJIZRUNY-CQSZACIVSA-N
XLogP3.19
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67179891) is methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)cc4)c(C)c3C)C[C@H]2C)cn1.
What is the InChIKey of methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is QCCXYBNJIZRUNY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-14-13-29(9-10-30(14)20-12-25-19(11-26-20)23(31)32-4)22-16(3)15(2)21(27-28-22)17-5-7-18(24)8-6-17/h5-8,11-12,14H,9-10,13H2,1-4H3/t14-/m1/s1.
What are the key properties of methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67179891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).