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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H48FN13O5S — CID 168871531

IUPAC3-[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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)n1nc(N2CCC(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIInChI=1S/C42H48FN13O5S/c1-25(2)56-35-19-37(47-36-7-10-44-39(48-36)28-20-46-55(24-28)62(60,61)30-3-4-30)45-21-32(35)40(50-56)53-11-8-29(9-12-53)52-15-13-51(14-16-52)22-27-17-26-23-54(42(59)31(26)18-33(27)43)34-5-6-38(57)49-41(34)58/h7,10,17-21,24-25,29-30,34H,3-6,8-9,11-16,22-23H2,1-2H3,(H,49,57,58)(H,44,45,47,48)
InChIKeyOQVJMMKUVPUPFL-UHFFFAOYSA-N
MW866.00 g/mol
LogP3.44
Rot. Bonds11

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]-5-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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168871531) 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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168871531
Molecular FormulaC42H48FN13O5S
Molecular Weight866.00 g/mol
Exact Mass865.36
IUPAC Name3-[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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)n1nc(N2CCC(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIInChI=1S/C42H48FN13O5S/c1-25(2)56-35-19-37(47-36-7-10-44-39(48-36)28-20-46-55(24-28)62(60,61)30-3-4-30)45-21-32(35)40(50-56)53-11-8-29(9-12-53)52-15-13-51(14-16-52)22-27-17-26-23-54(42(59)31(26)18-33(27)43)34-5-6-38(57)49-41(34)58/h7,10,17-21,24-25,29-30,34H,3-6,8-9,11-16,22-23H2,1-2H3,(H,49,57,58)(H,44,45,47,48)
InChIKeyOQVJMMKUVPUPFL-UHFFFAOYSA-N
XLogP3.44
TPSA196.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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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]-5-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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168871531) 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]-5-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]-5-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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)n1nc(N2CCC(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OQVJMMKUVPUPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN13O5S/c1-25(2)56-35-19-37(47-36-7-10-44-39(48-36)28-20-46-55(24-28)62(60,61)30-3-4-30)45-21-32(35)40(50-56)53-11-8-29(9-12-53)52-15-13-51(14-16-52)22-27-17-26-23-54(42(59)31(26)18-33(27)43)34-5-6-38(57)49-41(34)58/h7,10,17-21,24-25,29-30,34H,3-6,8-9,11-16,22-23H2,1-2H3,(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]-5-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]-5-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]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168871531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).