3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide

C30H25F2N5O4 — CID 174162883

About 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide

3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide (PubChem CID 174162883) has the molecular formula C30H25F2N5O4 and a molecular weight of 557.56 g/mol. Its IUPAC name is 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
• PubChem CID: 174162883
• Molecular Formula: C30H25F2N5O4
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4OC)cc2)C(C)C3)cc1C#N
• InChI: InChI=1S/C30H25F2N5O4/c1-18-17-36-27(24(16-34-36)35-28(38)19-8-13-25(40-2)20(14-19)15-33)29(39)37(18)22-11-9-21(10-12-22)30(31,32)23-6-4-5-7-26(23)41-3/h4-14,16,18H,17H2,1-3H3,(H,35,38)
• InChIKey: OHUOBKASMINRSA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide (CID 174162883) is 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide.

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

The canonical SMILES for 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4OC)cc2)C(C)C3)cc1C#N.

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

The InChIKey is OHUOBKASMINRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O4/c1-18-17-36-27(24(16-34-36)35-28(38)19-8-13-25(40-2)20(14-19)15-33)29(39)37(18)22-11-9-21(10-12-22)30(31,32)23-6-4-5-7-26(23)41-3/h4-14,16,18H,17H2,1-3H3,(H,35,38).

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

3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide has a molecular weight of 557.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 174162883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).