N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H33FN6O3 — CID 137367193

About N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137367193) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137367193
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC4CCCC4C3)cc2C1=O
• InChI: InChI=1S/C28H33FN6O3/c1-28(2,38)24(29)16-34-15-19-11-22(32-26(36)21-13-31-35-9-4-8-30-25(21)35)23(12-20(19)27(34)37)33-10-7-17-5-3-6-18(17)14-33/h4,8-9,11-13,17-18,24,38H,3,5-7,10,14-16H2,1-2H3,(H,32,36)
• InChIKey: MQBIJARGMUSYEQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137367193) is N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC4CCCC4C3)cc2C1=O.

What is the InChIKey of N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MQBIJARGMUSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-28(2,38)24(29)16-34-15-19-11-22(32-26(36)21-13-31-35-9-4-8-30-25(21)35)23(12-20(19)27(34)37)33-10-7-17-5-3-6-18(17)14-33/h4,8-9,11-13,17-18,24,38H,3,5-7,10,14-16H2,1-2H3,(H,32,36).

What are the key properties of N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137367193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).