3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H25F6N7O2 — CID 167229044

IUPAC3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H]1C[C@@H](CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
InChIInChI=1S/C22H25F6N7O2/c1-13-8-15(35(12-13)17-9-16(22(26,27)28)19(37)32-31-17)2-3-18(36)33-4-6-34(7-5-33)20-29-10-14(11-30-20)21(23,24)25/h9-11,13,15H,2-8,12H2,1H3,(H,32,37)/t13-,15-/m1/s1
InChIKeyDXFARVNRLJXDDA-UKRRQHHQSA-N
MW533.48 g/mol
LogP2.94
Rot. Bonds5

About 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167229044) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167229044
Molecular FormulaC22H25F6N7O2
Molecular Weight533.48 g/mol
Exact Mass533.20
IUPAC Name3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H]1C[C@@H](CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
InChIInChI=1S/C22H25F6N7O2/c1-13-8-15(35(12-13)17-9-16(22(26,27)28)19(37)32-31-17)2-3-18(36)33-4-6-34(7-5-33)20-29-10-14(11-30-20)21(23,24)25/h9-11,13,15H,2-8,12H2,1H3,(H,32,37)/t13-,15-/m1/s1
InChIKeyDXFARVNRLJXDDA-UKRRQHHQSA-N
XLogP2.94
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167229044) is 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H]1C[C@@H](CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1.
What is the InChIKey of 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DXFARVNRLJXDDA-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c1-13-8-15(35(12-13)17-9-16(22(26,27)28)19(37)32-31-17)2-3-18(36)33-4-6-34(7-5-33)20-29-10-14(11-30-20)21(23,24)25/h9-11,13,15H,2-8,12H2,1H3,(H,32,37)/t13-,15-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 533.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167229044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).