3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H48FN13O5S — CID 168871597

About 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168871597) has the molecular formula C42H48FN13O5S and a molecular weight of 866.00 g/mol. Its IUPAC name is 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168871597
• Molecular Formula: C42H48FN13O5S
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.36
• IUPAC Name: 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)n1nc(N2CCC(N3CCN(Cc4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C42H48FN13O5S/c1-25(2)56-34-19-36(47-35-9-12-44-39(48-35)27-20-46-55(23-27)62(60,61)29-4-5-29)45-21-31(34)40(50-56)53-13-10-28(11-14-53)52-17-15-51(16-18-52)22-26-3-6-30-32(38(26)43)24-54(42(30)59)33-7-8-37(57)49-41(33)58/h3,6,9,12,19-21,23,25,28-29,33H,4-5,7-8,10-11,13-18,22,24H2,1-2H3,(H,49,57,58)(H,44,45,47,48)
• InChIKey: CYCIAVXYBWYKRK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 196.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168871597) is 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)n1nc(N2CCC(N3CCN(Cc4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CYCIAVXYBWYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN13O5S/c1-25(2)56-34-19-36(47-35-9-12-44-39(48-35)27-20-46-55(23-27)62(60,61)29-4-5-29)45-21-31(34)40(50-56)53-13-10-28(11-14-53)52-17-15-51(16-18-52)22-26-3-6-30-32(38(26)43)24-54(42(30)59)33-7-8-37(57)49-41(33)58/h3,6,9,12,19-21,23,25,28-29,33H,4-5,7-8,10-11,13-18,22,24H2,1-2H3,(H,49,57,58)(H,44,45,47,48).

What are the key properties of 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 866.00 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168871597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).