N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide

C19H19F6N7O3 — CID 171493034

IUPACN-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
SMILESCN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)Cc1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C19H19F6N7O3/c1-30(14(33)7-12-6-13(19(23,24)25)16(35)29-28-12)10-15(34)31-2-4-32(5-3-31)17-26-8-11(9-27-17)18(20,21)22/h6,8-9H,2-5,7,10H2,1H3,(H,29,35)
InChIKeyKGOCOCWCYGIJAY-UHFFFAOYSA-N
MW507.40 g/mol
LogP0.95
Rot. Bonds5

About N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide

N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide (PubChem CID 171493034) has the molecular formula C19H19F6N7O3 and a molecular weight of 507.40 g/mol. Its IUPAC name is N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
PubChem CID171493034
Molecular FormulaC19H19F6N7O3
Molecular Weight507.40 g/mol
Exact Mass507.15
IUPAC NameN-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
SMILESCN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)Cc1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C19H19F6N7O3/c1-30(14(33)7-12-6-13(19(23,24)25)16(35)29-28-12)10-15(34)31-2-4-32(5-3-31)17-26-8-11(9-27-17)18(20,21)22/h6,8-9H,2-5,7,10H2,1H3,(H,29,35)
InChIKeyKGOCOCWCYGIJAY-UHFFFAOYSA-N
XLogP0.95
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide (CID 171493034) is N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide is CN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)Cc1cc(C(F)(F)F)c(=O)[nH]n1.
What is the InChIKey of N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is KGOCOCWCYGIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N7O3/c1-30(14(33)7-12-6-13(19(23,24)25)16(35)29-28-12)10-15(34)31-2-4-32(5-3-31)17-26-8-11(9-27-17)18(20,21)22/h6,8-9H,2-5,7,10H2,1H3,(H,29,35).
What are the key properties of N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide?
N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 507.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 171493034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).