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

C24H24ClF3N8O2S — CID 162309119

About 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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 162309119) has the molecular formula C24H24ClF3N8O2S and a molecular weight of 581.02 g/mol. Its IUPAC name is 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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: 162309119
• Molecular Formula: C24H24ClF3N8O2S
• Molecular Weight: 581.02 g/mol
• Exact Mass: 580.14
• IUPAC Name: 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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(N3CC4CCCNC4C3)c2c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN8S.C2HF3O2/c1-2-14-18(23)17-20(28-14)29-22(32-13-8-15-19(27-9-13)26-7-6-25-15)30-21(17)31-10-12-4-3-5-24-16(12)11-31;3-2(4,5)1(6)7/h6-9,12,16,24H,2-5,10-11H2,1H3,(H,28,29,30);(H,6,7)
• InChIKey: UFSIQKKXBKAXFC-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.02
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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 162309119) is 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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(N3CC4CCCNC4C3)c2c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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 UFSIQKKXBKAXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8S.C2HF3O2/c1-2-14-18(23)17-20(28-14)29-22(32-13-8-15-19(27-9-13)26-7-6-25-15)30-21(17)31-10-12-4-3-5-24-16(12)11-31;3-2(4,5)1(6)7/h6-9,12,16,24H,2-5,10-11H2,1H3,(H,28,29,30);(H,6,7).

What are the key properties of 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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 581.02 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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 162309119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).