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

C34H35F2N7O5S — CID 177169062

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

3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide (PubChem CID 177169062) has the molecular formula C34H35F2N7O5S and a molecular weight of 691.76 g/mol. Its IUPAC name is 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
• PubChem CID: 177169062
• Molecular Formula: C34H35F2N7O5S
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.24
• IUPAC Name: 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
• SMILES: CNCCS(=O)(=O)N(C)CC[C@@H]1CN(c2ccc(C(F)(F)c3ccccc3)cc2)C(=O)c2c(NC(=O)c3ccc(OC)c(C#N)c3)cnn21
• InChI: InChI=1S/C34H35F2N7O5S/c1-38-16-18-49(46,47)41(2)17-15-28-22-42(27-12-10-26(11-13-27)34(35,36)25-7-5-4-6-8-25)33(45)31-29(21-39-43(28)31)40-32(44)23-9-14-30(48-3)24(19-23)20-37/h4-14,19,21,28,38H,15-18,22H2,1-3H3,(H,40,44)/t28-/m1/s1
• InChIKey: CKLXGXCWGBDLFU-MUUNZHRXSA-N
• XLogP: 4.23
• TPSA: 149.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide (CID 177169062) is 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide.

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

The canonical SMILES for 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide is CNCCS(=O)(=O)N(C)CC[C@@H]1CN(c2ccc(C(F)(F)c3ccccc3)cc2)C(=O)c2c(NC(=O)c3ccc(OC)c(C#N)c3)cnn21.

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

The InChIKey is CKLXGXCWGBDLFU-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H35F2N7O5S/c1-38-16-18-49(46,47)41(2)17-15-28-22-42(27-12-10-26(11-13-27)34(35,36)25-7-5-4-6-8-25)33(45)31-29(21-39-43(28)31)40-32(44)23-9-14-30(48-3)24(19-23)20-37/h4-14,19,21,28,38H,15-18,22H2,1-3H3,(H,40,44)/t28-/m1/s1.

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

3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide has a molecular weight of 691.76 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 177169062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).