N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H22F5N7O2 — CID 129297522

About N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297522) has the molecular formula C23H22F5N7O2 and a molecular weight of 523.47 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129297522
• Molecular Formula: C23H22F5N7O2
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc2c(cc1N1CCN(CC(F)F)CC1)C(=O)N(CC(F)(F)F)C2)c1cnn2cccnc12
• InChI: InChI=1S/C23H22F5N7O2/c24-19(25)12-32-4-6-33(7-5-32)18-9-15-14(11-34(22(15)37)13-23(26,27)28)8-17(18)31-21(36)16-10-30-35-3-1-2-29-20(16)35/h1-3,8-10,19H,4-7,11-13H2,(H,31,36)
• InChIKey: WBFVINIVJJXTQV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
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-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297522) is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1N1CCN(CC(F)F)CC1)C(=O)N(CC(F)(F)F)C2)c1cnn2cccnc12.

What is the InChIKey of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WBFVINIVJJXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N7O2/c24-19(25)12-32-4-6-33(7-5-32)18-9-15-14(11-34(22(15)37)13-23(26,27)28)8-17(18)31-21(36)16-10-30-35-3-1-2-29-20(16)35/h1-3,8-10,19H,4-7,11-13H2,(H,31,36).

What are the key properties of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 523.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).