3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C23H26F3N5O2 — CID 118062204

IUPAC3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(=O)NC34CCC(C(F)F)(CC3)CC4)c2C1
InChIInChI=1S/C23H26F3N5O2/c24-15-3-1-2-14(12-15)18-17(16-13-30(21(27)33)10-11-31(16)29-18)19(32)28-23-7-4-22(5-8-23,6-9-23)20(25)26/h1-3,12,20H,4-11,13H2,(H2,27,33)(H,28,32)
InChIKeyRDCWAORGKQOXGA-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.67
Rot. Bonds4

About 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118062204) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118062204
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(=O)NC34CCC(C(F)F)(CC3)CC4)c2C1
InChIInChI=1S/C23H26F3N5O2/c24-15-3-1-2-14(12-15)18-17(16-13-30(21(27)33)10-11-31(16)29-18)19(32)28-23-7-4-22(5-8-23,6-9-23)20(25)26/h1-3,12,20H,4-11,13H2,(H2,27,33)(H,28,32)
InChIKeyRDCWAORGKQOXGA-UHFFFAOYSA-N
XLogP3.67
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118062204) is 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(=O)NC34CCC(C(F)F)(CC3)CC4)c2C1.
What is the InChIKey of 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is RDCWAORGKQOXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c24-15-3-1-2-14(12-15)18-17(16-13-30(21(27)33)10-11-31(16)29-18)19(32)28-23-7-4-22(5-8-23,6-9-23)20(25)26/h1-3,12,20H,4-11,13H2,(H2,27,33)(H,28,32).
What are the key properties of 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 461.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118062204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).