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

C27H30FN7O3 — CID 135354504

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

N-[6-(4-cyano-4-methylpiperidin-1-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135354504) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[6-(4-cyano-4-methylpiperidin-1-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-(4-cyano-4-methylpiperidin-1-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135354504
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-[6-(4-cyano-4-methylpiperidin-1-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1(C#N)CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CN(CC(F)C(C)(C)O)C3=O)CC1
• InChI: InChI=1S/C27H30FN7O3/c1-26(2,38)22(28)15-34-14-17-11-20(32-24(36)19-13-31-35-8-4-7-30-23(19)35)21(12-18(17)25(34)37)33-9-5-27(3,16-29)6-10-33/h4,7-8,11-13,22,38H,5-6,9-10,14-15H2,1-3H3,(H,32,36)
• InChIKey: QZKMFQFHUQDIDJ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 126.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.18
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-[6-(4-cyano-4-methylpiperidin-1-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-(4-cyano-4-methylpiperidin-1-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135354504) is N-[6-(4-cyano-4-methylpiperidin-1-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-(4-cyano-4-methylpiperidin-1-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-(4-cyano-4-methylpiperidin-1-yl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C#N)CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CN(CC(F)C(C)(C)O)C3=O)CC1.

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

The InChIKey is QZKMFQFHUQDIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-26(2,38)22(28)15-34-14-17-11-20(32-24(36)19-13-31-35-8-4-7-30-23(19)35)21(12-18(17)25(34)37)33-9-5-27(3,16-29)6-10-33/h4,7-8,11-13,22,38H,5-6,9-10,14-15H2,1-3H3,(H,32,36).

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

N-[6-(4-cyano-4-methylpiperidin-1-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 519.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-cyano-4-methylpiperidin-1-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 135354504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).