5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C42H46FN13O6S — CID 168870840

About 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 168870840) has the molecular formula C42H46FN13O6S and a molecular weight of 879.98 g/mol. Its IUPAC name is 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 168870840
• Molecular Formula: C42H46FN13O6S
• Molecular Weight: 879.98 g/mol
• Exact Mass: 879.34
• IUPAC Name: 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: CC(C)n1nc(N2CCN(C3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C42H46FN13O6S/c1-24(2)56-34-19-36(47-35-7-10-44-38(48-35)26-20-46-54(23-26)63(61,62)28-3-4-28)45-21-31(34)39(50-56)53-15-13-52(14-16-53)27-8-11-51(12-9-27)22-25-17-29-30(18-32(25)43)42(60)55(41(29)59)33-5-6-37(57)49-40(33)58/h7,10,17-21,23-24,27-28,33H,3-6,8-9,11-16,22H2,1-2H3,(H,49,57,58)(H,44,45,47,48)
• InChIKey: QPKHJFOSKDXBPT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 213.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 168870840) is 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is CC(C)n1nc(N2CCN(C3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is QPKHJFOSKDXBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46FN13O6S/c1-24(2)56-34-19-36(47-35-7-10-44-38(48-35)26-20-46-54(23-26)63(61,62)28-3-4-28)45-21-31(34)39(50-56)53-15-13-52(14-16-53)27-8-11-51(12-9-27)22-25-17-29-30(18-32(25)43)42(60)55(41(29)59)33-5-6-37(57)49-40(33)58/h7,10,17-21,23-24,27-28,33H,3-6,8-9,11-16,22H2,1-2H3,(H,49,57,58)(H,44,45,47,48).

What are the key properties of 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 879.98 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 168870840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).