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

C27H31F3N6O4 — CID 135354459

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

N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135354459) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-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-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135354459
• Molecular Formula: C27H31F3N6O4
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.24
• IUPAC Name: N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC([C@@H](O)C(F)F)CC3)cc2C1=O
• InChI: InChI=1S/C27H31F3N6O4/c1-27(2,40)21(28)14-35-13-16-10-19(33-25(38)18-12-32-36-7-3-6-31-24(18)36)20(11-17(16)26(35)39)34-8-4-15(5-9-34)22(37)23(29)30/h3,6-7,10-12,15,21-23,37,40H,4-5,8-9,13-14H2,1-2H3,(H,33,38)/t21-,22-/m1/s1
• InChIKey: GHALLSIHBGBCLC-FGZHOGPDSA-N
• XLogP: 2.89
• TPSA: 123.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
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-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-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-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135354459) is N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-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-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-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-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC([C@@H](O)C(F)F)CC3)cc2C1=O.

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

The InChIKey is GHALLSIHBGBCLC-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-27(2,40)21(28)14-35-13-16-10-19(33-25(38)18-12-32-36-7-3-6-31-24(18)36)20(11-17(16)26(35)39)34-8-4-15(5-9-34)22(37)23(29)30/h3,6-7,10-12,15,21-23,37,40H,4-5,8-9,13-14H2,1-2H3,(H,33,38)/t21-,22-/m1/s1.

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

N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135354459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).