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

C25H22F3N5O4 — CID 174202647

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

3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 174202647) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• PubChem CID: 174202647
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(COCC(F)(F)F)cc2)C(C)C3)cc1C#N
• InChI: InChI=1S/C25H22F3N5O4/c1-15-12-32-22(20(11-30-32)31-23(34)17-5-8-21(36-2)18(9-17)10-29)24(35)33(15)19-6-3-16(4-7-19)13-37-14-25(26,27)28/h3-9,11,15H,12-14H2,1-2H3,(H,31,34)
• InChIKey: JJYLBJLWEJHDNG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 174202647) is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

What is the SMILES notation for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The canonical SMILES for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(COCC(F)(F)F)cc2)C(C)C3)cc1C#N.

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

The InChIKey is JJYLBJLWEJHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-15-12-32-22(20(11-30-32)31-23(34)17-5-8-21(36-2)18(9-17)10-29)24(35)33(15)19-6-3-16(4-7-19)13-37-14-25(26,27)28/h3-9,11,15H,12-14H2,1-2H3,(H,31,34).

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

3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 513.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 174202647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).