7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid

C23H22ClF3N8O2S — CID 162317430

About 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid

7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 162317430) has the molecular formula C23H22ClF3N8O2S and a molecular weight of 567.00 g/mol. Its IUPAC name is 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid
• PubChem CID: 162317430
• Molecular Formula: C23H22ClF3N8O2S
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.12
• IUPAC Name: 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNCC4C3)c2c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21ClN8S.C2HF3O2/c1-2-14-17(22)16-19(27-14)28-21(29-20(16)30-9-11-6-23-7-12(11)10-30)31-13-5-15-18(26-8-13)25-4-3-24-15;3-2(4,5)1(6)7/h3-5,8,11-12,23H,2,6-7,9-10H2,1H3,(H,27,28,29);(H,6,7)
• InChIKey: PRPQPCIRWCDDPT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid (CID 162317430) is 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNCC4C3)c2c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid?

The InChIKey is PRPQPCIRWCDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8S.C2HF3O2/c1-2-14-17(22)16-19(27-14)28-21(29-20(16)30-9-11-6-23-7-12(11)10-30)31-13-5-15-18(26-8-13)25-4-3-24-15;3-2(4,5)1(6)7/h3-5,8,11-12,23H,2,6-7,9-10H2,1H3,(H,27,28,29);(H,6,7).

What are the key properties of 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid?

7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 567.00 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162317430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).