5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide

C25H28F3N7O — CID 59191477

IUPAC5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCC(F)(F)F)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C25H28F3N7O/c1-16-14-34(23-18(3)17(2)20(32-33-23)11-19-7-5-4-6-8-19)9-10-35(16)22-13-29-21(12-30-22)24(36)31-15-25(26,27)28/h4-8,12-13,16H,9-11,14-15H2,1-3H3,(H,31,36)/t16-/m1/s1
InChIKeyGHFWGFLLCDKFBE-MRXNPFEDSA-N
MW499.54 g/mol
LogP3.48
Rot. Bonds6

About 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide

5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide (PubChem CID 59191477) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
PubChem CID59191477
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCC(F)(F)F)cn3)[C@H](C)C2)c1C
InChIInChI=1S/C25H28F3N7O/c1-16-14-34(23-18(3)17(2)20(32-33-23)11-19-7-5-4-6-8-19)9-10-35(16)22-13-29-21(12-30-22)24(36)31-15-25(26,27)28/h4-8,12-13,16H,9-11,14-15H2,1-3H3,(H,31,36)/t16-/m1/s1
InChIKeyGHFWGFLLCDKFBE-MRXNPFEDSA-N
XLogP3.48
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
The IUPAC name of 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide (CID 59191477) is 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide is Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCC(F)(F)F)cn3)[C@H](C)C2)c1C.
What is the InChIKey of 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
The InChIKey is GHFWGFLLCDKFBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-16-14-34(23-18(3)17(2)20(32-33-23)11-19-7-5-4-6-8-19)9-10-35(16)22-13-29-21(12-30-22)24(36)31-15-25(26,27)28/h4-8,12-13,16H,9-11,14-15H2,1-3H3,(H,31,36)/t16-/m1/s1.
What are the key properties of 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 59191477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).