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

C21H24F6N8O2 — CID 167229141

IUPAC3-[(2R,4S)-4-amino-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESN[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/C21H24F6N8O2/c22-20(23,24)12-9-29-19(30-10-12)34-5-3-33(4-6-34)17(36)2-1-14-7-13(28)11-35(14)16-8-15(21(25,26)27)18(37)32-31-16/h8-10,13-14H,1-7,11,28H2,(H,32,37)/t13-,14+/m0/s1
InChIKeyYBQAXMUUMRZOKE-UONOGXRCSA-N
MW534.47 g/mol
LogP1.63
Rot. Bonds5

About 3-[(2R,4S)-4-amino-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,4S)-4-amino-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 167229141) has the molecular formula C21H24F6N8O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 3-[(2R,4S)-4-amino-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,4S)-4-amino-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167229141
Molecular FormulaC21H24F6N8O2
Molecular Weight534.47 g/mol
Exact Mass534.19
IUPAC Name3-[(2R,4S)-4-amino-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESN[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/C21H24F6N8O2/c22-20(23,24)12-9-29-19(30-10-12)34-5-3-33(4-6-34)17(36)2-1-14-7-13(28)11-35(14)16-8-15(21(25,26)27)18(37)32-31-16/h8-10,13-14H,1-7,11,28H2,(H,32,37)/t13-,14+/m0/s1
InChIKeyYBQAXMUUMRZOKE-UONOGXRCSA-N
XLogP1.63
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2R,4S)-4-amino-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,4S)-4-amino-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,4S)-4-amino-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167229141) is 3-[(2R,4S)-4-amino-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,4S)-4-amino-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,4S)-4-amino-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is N[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,4S)-4-amino-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 YBQAXMUUMRZOKE-UONOGXRCSA-N. The full InChI is InChI=1S/C21H24F6N8O2/c22-20(23,24)12-9-29-19(30-10-12)34-5-3-33(4-6-34)17(36)2-1-14-7-13(28)11-35(14)16-8-15(21(25,26)27)18(37)32-31-16/h8-10,13-14H,1-7,11,28H2,(H,32,37)/t13-,14+/m0/s1.
What are the key properties of 3-[(2R,4S)-4-amino-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,4S)-4-amino-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 534.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-amino-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 167229141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).