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

C29H33F3N8O2 — CID 59191558

IUPAC1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(N3CCN(c4nnc(-c5ccc(C(F)(F)F)cc5)c(C)c4C)C[C@H]3C)cn2)CC1
InChIInChI=1S/C29H33F3N8O2/c1-18-17-39(27-20(3)19(2)26(35-36-27)22-5-7-23(8-6-22)29(30,31)32)13-14-40(18)25-16-33-24(15-34-25)28(42)38-11-9-37(10-12-38)21(4)41/h5-8,15-16,18H,9-14,17H2,1-4H3/t18-/m1/s1
InChIKeyMZEGKLXVRBKRJG-GOSISDBHSA-N
MW582.63 g/mol
LogP3.59
Rot. Bonds4

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

1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 59191558) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID59191558
Molecular FormulaC29H33F3N8O2
Molecular Weight582.63 g/mol
Exact Mass582.27
IUPAC Name1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(N3CCN(c4nnc(-c5ccc(C(F)(F)F)cc5)c(C)c4C)C[C@H]3C)cn2)CC1
InChIInChI=1S/C29H33F3N8O2/c1-18-17-39(27-20(3)19(2)26(35-36-27)22-5-7-23(8-6-22)29(30,31)32)13-14-40(18)25-16-33-24(15-34-25)28(42)38-11-9-37(10-12-38)21(4)41/h5-8,15-16,18H,9-14,17H2,1-4H3/t18-/m1/s1
InChIKeyMZEGKLXVRBKRJG-GOSISDBHSA-N
XLogP3.59
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone (CID 59191558) is 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(N3CCN(c4nnc(-c5ccc(C(F)(F)F)cc5)c(C)c4C)C[C@H]3C)cn2)CC1.
What is the InChIKey of 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is MZEGKLXVRBKRJG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-18-17-39(27-20(3)19(2)26(35-36-27)22-5-7-23(8-6-22)29(30,31)32)13-14-40(18)25-16-33-24(15-34-25)28(42)38-11-9-37(10-12-38)21(4)41/h5-8,15-16,18H,9-14,17H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 582.63 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59191558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).