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

C28H32F3N7O3 — CID 142501542

About N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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-(3,3-difluorocyclobutyl)piperazin-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 142501542) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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-(3,3-difluorocyclobutyl)piperazin-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: 142501542
• Molecular Formula: C28H32F3N7O3
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O
• InChI: InChI=1S/C28H32F3N7O3/c1-27(2,41)23(29)16-37-15-17-10-21(34-25(39)20-14-33-38-5-3-4-32-24(20)38)22(11-19(17)26(37)40)36-8-6-35(7-9-36)18-12-28(30,31)13-18/h3-5,10-11,14,18,23,41H,6-9,12-13,15-16H2,1-2H3,(H,34,39)/t23-/m1/s1
• InChIKey: QGSMXPXNLKMOSS-HSZRJFAPSA-N
• XLogP: 2.97
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	2.97
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-(3,3-difluorocyclobutyl)piperazin-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-(3,3-difluorocyclobutyl)piperazin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142501542) is N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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-(3,3-difluorocyclobutyl)piperazin-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-(3,3-difluorocyclobutyl)piperazin-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(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O.

What is the InChIKey of N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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 QGSMXPXNLKMOSS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-27(2,41)23(29)16-37-15-17-10-21(34-25(39)20-14-33-38-5-3-4-32-24(20)38)22(11-19(17)26(37)40)36-8-6-35(7-9-36)18-12-28(30,31)13-18/h3-5,10-11,14,18,23,41H,6-9,12-13,15-16H2,1-2H3,(H,34,39)/t23-/m1/s1.

What are the key properties of N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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-(3,3-difluorocyclobutyl)piperazin-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 571.60 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(3,3-difluorocyclobutyl)piperazin-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 142501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).