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

C21H21F8N7O2 — CID 167228978

IUPAC3-[(2R)-4,4-difluoro-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]1CC(F)(F)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F8N7O2/c22-19(23)8-13(36(11-19)15-7-14(21(27,28)29)17(38)33-32-15)1-2-16(37)34-3-5-35(6-4-34)18-30-9-12(10-31-18)20(24,25)26/h7,9-10,13H,1-6,8,11H2,(H,33,38)/t13-/m1/s1
InChIKeyWNMYZOLGAGNXGE-CYBMUJFWSA-N
MW555.43 g/mol
LogP2.94
Rot. Bonds5

About 3-[(2R)-4,4-difluoro-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)-4,4-difluoro-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 167228978) has the molecular formula C21H21F8N7O2 and a molecular weight of 555.43 g/mol. Its IUPAC name is 3-[(2R)-4,4-difluoro-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)-4,4-difluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167228978
Molecular FormulaC21H21F8N7O2
Molecular Weight555.43 g/mol
Exact Mass555.16
IUPAC Name3-[(2R)-4,4-difluoro-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]1CC(F)(F)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F8N7O2/c22-19(23)8-13(36(11-19)15-7-14(21(27,28)29)17(38)33-32-15)1-2-16(37)34-3-5-35(6-4-34)18-30-9-12(10-31-18)20(24,25)26/h7,9-10,13H,1-6,8,11H2,(H,33,38)/t13-/m1/s1
InChIKeyWNMYZOLGAGNXGE-CYBMUJFWSA-N
XLogP2.94
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,4-difluoro-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)-4,4-difluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167228978) is 3-[(2R)-4,4-difluoro-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)-4,4-difluoro-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)-4,4-difluoro-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]1CC(F)(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)-4,4-difluoro-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 WNMYZOLGAGNXGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F8N7O2/c22-19(23)8-13(36(11-19)15-7-14(21(27,28)29)17(38)33-32-15)1-2-16(37)34-3-5-35(6-4-34)18-30-9-12(10-31-18)20(24,25)26/h7,9-10,13H,1-6,8,11H2,(H,33,38)/t13-/m1/s1.
What are the key properties of 3-[(2R)-4,4-difluoro-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)-4,4-difluoro-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 555.43 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)-4,4-difluoro-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 167228978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).