N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H26F2N6O4 — CID 129298092

About N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129298092) has the molecular formula C24H26F2N6O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129298092
• Molecular Formula: C24H26F2N6O4
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(O)C(F)(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
• InChI: InChI=1S/C24H26F2N6O4/c1-23(2,35)24(25,26)14-31-13-15-10-18(19(11-16(15)22(31)34)30-6-8-36-9-7-30)29-21(33)17-12-28-32-5-3-4-27-20(17)32/h3-5,10-12,35H,6-9,13-14H2,1-2H3,(H,29,33)
• InChIKey: VRNZXXDNGRBGTR-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129298092) is N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)C(F)(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O.

What is the InChIKey of N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VRNZXXDNGRBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4/c1-23(2,35)24(25,26)14-31-13-15-10-18(19(11-16(15)22(31)34)30-6-8-36-9-7-30)29-21(33)17-12-28-32-5-3-4-27-20(17)32/h3-5,10-12,35H,6-9,13-14H2,1-2H3,(H,29,33).

What are the key properties of N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129298092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).