N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H33FN6O4 — CID 146483114

About N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146483114) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146483114
• Molecular Formula: C28H33FN6O4
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC4(CCOC4)CC3)cc2C1=O
• InChI: InChI=1S/C28H33FN6O4/c1-27(2,38)23(29)16-34-15-18-12-21(32-25(36)20-14-31-35-8-3-7-30-24(20)35)22(13-19(18)26(34)37)33-9-4-28(5-10-33)6-11-39-17-28/h3,7-8,12-14,23,38H,4-6,9-11,15-17H2,1-2H3,(H,32,36)
• InChIKey: OXDYDVSZDUVARX-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.05
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-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146483114) is N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC4(CCOC4)CC3)cc2C1=O.

What is the InChIKey of N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OXDYDVSZDUVARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-27(2,38)23(29)16-34-15-18-12-21(32-25(36)20-14-31-35-8-3-7-30-24(20)35)22(13-19(18)26(34)37)33-9-4-28(5-10-33)6-11-39-17-28/h3,7-8,12-14,23,38H,4-6,9-11,15-17H2,1-2H3,(H,32,36).

What are the key properties of N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146483114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).