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

C21H22F7N7O2 — CID 167229187

IUPAC3-[(2R,4S)-4-fluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CC[C@@H]1C[C@H](F)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F7N7O2/c22-13-7-14(35(11-13)16-8-15(21(26,27)28)18(37)32-31-16)1-2-17(36)33-3-5-34(6-4-33)19-29-9-12(10-30-19)20(23,24)25/h8-10,13-14H,1-7,11H2,(H,32,37)/t13-,14+/m0/s1
InChIKeyLXMVOWGBBQUTCO-UONOGXRCSA-N
MW537.44 g/mol
LogP2.64
Rot. Bonds5

About 3-[(2R,4S)-4-fluoro-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-fluoro-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 167229187) has the molecular formula C21H22F7N7O2 and a molecular weight of 537.44 g/mol. Its IUPAC name is 3-[(2R,4S)-4-fluoro-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-fluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167229187
Molecular FormulaC21H22F7N7O2
Molecular Weight537.44 g/mol
Exact Mass537.17
IUPAC Name3-[(2R,4S)-4-fluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CC[C@@H]1C[C@H](F)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F7N7O2/c22-13-7-14(35(11-13)16-8-15(21(26,27)28)18(37)32-31-16)1-2-17(36)33-3-5-34(6-4-33)19-29-9-12(10-30-19)20(23,24)25/h8-10,13-14H,1-7,11H2,(H,32,37)/t13-,14+/m0/s1
InChIKeyLXMVOWGBBQUTCO-UONOGXRCSA-N
XLogP2.64
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-fluoro-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-fluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167229187) is 3-[(2R,4S)-4-fluoro-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-fluoro-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-fluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CC[C@@H]1C[C@H](F)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[(2R,4S)-4-fluoro-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 LXMVOWGBBQUTCO-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22F7N7O2/c22-13-7-14(35(11-13)16-8-15(21(26,27)28)18(37)32-31-16)1-2-17(36)33-3-5-34(6-4-33)19-29-9-12(10-30-19)20(23,24)25/h8-10,13-14H,1-7,11H2,(H,32,37)/t13-,14+/m0/s1.
What are the key properties of 3-[(2R,4S)-4-fluoro-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-fluoro-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 537.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-fluoro-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 167229187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).