N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide

C27H31Cl2N7O2S — CID 134335365

About N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 134335365) has the molecular formula C27H31Cl2N7O2S and a molecular weight of 588.57 g/mol. Its IUPAC name is N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
• PubChem CID: 134335365
• Molecular Formula: C27H31Cl2N7O2S
• Molecular Weight: 588.57 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
• SMILES: C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CNS(C)(=O)=O
• InChI: InChI=1S/C27H31Cl2N7O2S/c1-16-11-18(6-9-25(16)35-10-4-5-20(35)14-32-39(3,37)38)24-15-31-26-23(13-30)34-36(27(26)33-24)17(2)21-8-7-19(28)12-22(21)29/h6-8,12,15-17,20,25,32H,4-5,9-11,14H2,1-3H3/t16-,17-,20+,25?/m1/s1
• InChIKey: YDEYPCLTLFNEIC-VRVWOQTDSA-N
• XLogP: 4.81
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide (CID 134335365) is N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide is C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CNS(C)(=O)=O.

What is the InChIKey of N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

The InChIKey is YDEYPCLTLFNEIC-VRVWOQTDSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2S/c1-16-11-18(6-9-25(16)35-10-4-5-20(35)14-32-39(3,37)38)24-15-31-26-23(13-30)34-36(27(26)33-24)17(2)21-8-7-19(28)12-22(21)29/h6-8,12,15-17,20,25,32H,4-5,9-11,14H2,1-3H3/t16-,17-,20+,25?/m1/s1.

What are the key properties of N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 588.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 134335365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).