tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

C47H59F3N12O6 — CID 172587324

About tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 172587324) has the molecular formula C47H59F3N12O6 and a molecular weight of 945.06 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
• PubChem CID: 172587324
• Molecular Formula: C47H59F3N12O6
• Molecular Weight: 945.06 g/mol
• Exact Mass: 944.46
• IUPAC Name: tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C47H59F3N12O6/c1-47(2,3)68-46(67)52-30-20-29(48)24-59(25-30)38-15-18-61-42(54-38)35(21-51-61)43(64)53-36-26-62(56-40(36)41(49)50)32-7-5-27(6-8-32)22-57(4)31-13-16-58(17-14-31)33-9-10-34-28(19-33)23-60(45(34)66)37-11-12-39(63)55-44(37)65/h9-10,15,18-19,21,26-27,29-32,37,41H,5-8,11-14,16-17,20,22-25H2,1-4H3,(H,52,67)(H,53,64)(H,55,63,65)/t27?,29-,30-,32?,37?/m1/s1
• InChIKey: OQKDJDKFSZJKRL-ZKMOBARDSA-N
• XLogP: 5.65
• TPSA: 191.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.06
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (CID 172587324) is tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

The InChIKey is OQKDJDKFSZJKRL-ZKMOBARDSA-N. The full InChI is InChI=1S/C47H59F3N12O6/c1-47(2,3)68-46(67)52-30-20-29(48)24-59(25-30)38-15-18-61-42(54-38)35(21-51-61)43(64)53-36-26-62(56-40(36)41(49)50)32-7-5-27(6-8-32)22-57(4)31-13-16-58(17-14-31)33-9-10-34-28(19-33)23-60(45(34)66)37-11-12-39(63)55-44(37)65/h9-10,15,18-19,21,26-27,29-32,37,41H,5-8,11-14,16-17,20,22-25H2,1-4H3,(H,52,67)(H,53,64)(H,55,63,65)/t27?,29-,30-,32?,37?/m1/s1.

What are the key properties of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 945.06 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 172587324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).