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

C22H18F4N4O3 — CID 118693712

About 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 118693712) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• PubChem CID: 118693712
• Molecular Formula: C22H18F4N4O3
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.13
• IUPAC Name: 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)c1F
• InChI: InChI=1S/C22H18F4N4O3/c1-12-11-29(14-8-6-13(7-9-14)22(24,25)26)21(32)19-16(10-27-30(12)19)28-20(31)15-4-3-5-17(33-2)18(15)23/h3-10,12H,11H2,1-2H3,(H,28,31)/t12-/m0/s1
• InChIKey: ZYAKLLSIBIQVPS-LBPRGKRZSA-N
• XLogP: 4.52
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The IUPAC name of 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 118693712) is 2-fluoro-3-methoxy-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 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The canonical SMILES for 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1cccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)c1F.

What is the InChIKey of 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The InChIKey is ZYAKLLSIBIQVPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-12-11-29(14-8-6-13(7-9-14)22(24,25)26)21(32)19-16(10-27-30(12)19)28-20(31)15-4-3-5-17(33-2)18(15)23/h3-10,12H,11H2,1-2H3,(H,28,31)/t12-/m0/s1.

What are the key properties of 2-fluoro-3-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

2-fluoro-3-methoxy-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 462.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-methoxy-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 118693712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).