N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H58F2N10O6 — CID 158380322

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158380322) has the molecular formula C45H58F2N10O6 and a molecular weight of 873.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158380322
• Molecular Formula: C45H58F2N10O6
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.45
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1C(=O)C(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(NCCC(C)(C)O)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C45H58F2N10O6/c1-45(2,62)18-19-48-35-17-22-56-41(51-35)33(24-49-56)43(60)50-34-26-57(53-38(34)40(46)47)29-11-9-27(10-12-29)25-55-20-15-30(16-21-55)63-23-5-7-28-6-4-8-31-37(44(61)54(3)39(28)31)32-13-14-36(58)52-42(32)59/h4,6,8,17,22,24,26-27,29-30,32,37,40,62H,5,7,9-16,18-21,23,25H2,1-3H3,(H,48,51)(H,50,60)(H,52,58,59)
• InChIKey: GVSBQRSOQPCUEY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 188.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158380322) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1C(=O)C(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(NCCC(C)(C)O)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GVSBQRSOQPCUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N10O6/c1-45(2,62)18-19-48-35-17-22-56-41(51-35)33(24-49-56)43(60)50-34-26-57(53-38(34)40(46)47)29-11-9-27(10-12-29)25-55-20-15-30(16-21-55)63-23-5-7-28-6-4-8-31-37(44(61)54(3)39(28)31)32-13-14-36(58)52-42(32)59/h4,6,8,17,22,24,26-27,29-30,32,37,40,62H,5,7,9-16,18-21,23,25H2,1-3H3,(H,48,51)(H,50,60)(H,52,58,59).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 873.02 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3H-indol-7-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158380322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).