5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid

C23H23F3N6O2 — CID 70928939

IUPAC5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C23H23F3N6O2/c1-13-12-31(8-9-32(13)19-11-27-18(10-28-19)22(33)34)21-15(3)14(2)20(29-30-21)16-4-6-17(7-5-16)23(24,25)26/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,33,34)/t13-/m1/s1
InChIKeyRUOYEUMJKZIONP-CYBMUJFWSA-N
MW472.47 g/mol
LogP3.98
Rot. Bonds4

About 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 70928939) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID70928939
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C23H23F3N6O2/c1-13-12-31(8-9-32(13)19-11-27-18(10-28-19)22(33)34)21-15(3)14(2)20(29-30-21)16-4-6-17(7-5-16)23(24,25)26/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,33,34)/t13-/m1/s1
InChIKeyRUOYEUMJKZIONP-CYBMUJFWSA-N
XLogP3.98
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 70928939) is 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid is Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C.
What is the InChIKey of 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is RUOYEUMJKZIONP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-13-12-31(8-9-32(13)19-11-27-18(10-28-19)22(33)34)21-15(3)14(2)20(29-30-21)16-4-6-17(7-5-16)23(24,25)26/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,33,34)/t13-/m1/s1.
What are the key properties of 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 472.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 70928939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).