1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one

C22H23F6N7O3 — CID 165392928

IUPAC1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ccc21
InChIInChI=1S/C22H23F6N7O3/c1-13(35-15-2-4-29-19(37)17(15)18(32-35)22(26,27)28)12-38-9-3-16(36)33-5-7-34(8-6-33)20-30-10-14(11-31-20)21(23,24)25/h2,4,10-11,13H,3,5-9,12H2,1H3,(H,29,37)
InChIKeyRTKFBLLYBITASP-UHFFFAOYSA-N
MW547.46 g/mol
LogP2.87
Rot. Bonds7

About 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one

1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 165392928) has the molecular formula C22H23F6N7O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID165392928
Molecular FormulaC22H23F6N7O3
Molecular Weight547.46 g/mol
Exact Mass547.18
IUPAC Name1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ccc21
InChIInChI=1S/C22H23F6N7O3/c1-13(35-15-2-4-29-19(37)17(15)18(32-35)22(26,27)28)12-38-9-3-16(36)33-5-7-34(8-6-33)20-30-10-14(11-31-20)21(23,24)25/h2,4,10-11,13H,3,5-9,12H2,1H3,(H,29,37)
InChIKeyRTKFBLLYBITASP-UHFFFAOYSA-N
XLogP2.87
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 165392928) is 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one is CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ccc21.
What is the InChIKey of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is RTKFBLLYBITASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N7O3/c1-13(35-15-2-4-29-19(37)17(15)18(32-35)22(26,27)28)12-38-9-3-16(36)33-5-7-34(8-6-33)20-30-10-14(11-31-20)21(23,24)25/h2,4,10-11,13H,3,5-9,12H2,1H3,(H,29,37).
What are the key properties of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 547.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 165392928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).