3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

C21H16F4N4O2 — CID 118693746

IUPAC3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(NC(=O)c3cccc(F)c3)cnn21
InChIInChI=1S/C21H16F4N4O2/c1-12-11-28(16-7-5-14(6-8-16)21(23,24)25)20(31)18-17(10-26-29(12)18)27-19(30)13-3-2-4-15(22)9-13/h2-10,12H,11H2,1H3,(H,27,30)/t12-/m0/s1
InChIKeyKMADOQLCXXGAMR-LBPRGKRZSA-N
MW432.38 g/mol
LogP4.51
Rot. Bonds3

About 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 118693746) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
PubChem CID118693746
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(NC(=O)c3cccc(F)c3)cnn21
InChIInChI=1S/C21H16F4N4O2/c1-12-11-28(16-7-5-14(6-8-16)21(23,24)25)20(31)18-17(10-26-29(12)18)27-19(30)13-3-2-4-15(22)9-13/h2-10,12H,11H2,1H3,(H,27,30)/t12-/m0/s1
InChIKeyKMADOQLCXXGAMR-LBPRGKRZSA-N
XLogP4.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 118693746) is 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(NC(=O)c3cccc(F)c3)cnn21.
What is the InChIKey of 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The InChIKey is KMADOQLCXXGAMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c1-12-11-28(16-7-5-14(6-8-16)21(23,24)25)20(31)18-17(10-26-29(12)18)27-19(30)13-3-2-4-15(22)9-13/h2-10,12H,11H2,1H3,(H,27,30)/t12-/m0/s1.
What are the key properties of 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 432.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 118693746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).