4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H23ClFN9O2S — CID 155406384

About 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155406384) has the molecular formula C28H23ClFN9O2S and a molecular weight of 604.07 g/mol. Its IUPAC name is 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155406384
• Molecular Formula: C28H23ClFN9O2S
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.14
• IUPAC Name: 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: Cn1cc(-c2cc(-c3cnc(N4C[C@@H]5CN(S(=O)(=O)c6c(F)cccc6Cl)C[C@@H]5C4)cn3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C28H23ClFN9O2S/c1-36-11-19(8-34-36)17-5-22(27-18(6-31)7-35-39(27)16-17)25-9-33-26(10-32-25)37-12-20-14-38(15-21(20)13-37)42(40,41)28-23(29)3-2-4-24(28)30/h2-5,7-11,16,20-21H,12-15H2,1H3/t20-,21+
• InChIKey: JVXXIIDRHRTKPV-OYRHEFFESA-N
• XLogP: 3.61
• TPSA: 125.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155406384) is 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is Cn1cc(-c2cc(-c3cnc(N4C[C@@H]5CN(S(=O)(=O)c6c(F)cccc6Cl)C[C@@H]5C4)cn3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is JVXXIIDRHRTKPV-OYRHEFFESA-N. The full InChI is InChI=1S/C28H23ClFN9O2S/c1-36-11-19(8-34-36)17-5-22(27-18(6-31)7-35-39(27)16-17)25-9-33-26(10-32-25)37-12-20-14-38(15-21(20)13-37)42(40,41)28-23(29)3-2-4-24(28)30/h2-5,7-11,16,20-21H,12-15H2,1H3/t20-,21+.

What are the key properties of 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 604.07 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3aR,6aS)-5-(2-chloro-6-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155406384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).