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

C26H31F2N7O3 — CID 129297752

IUPACN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O
InChIInChI=1S/C26H31F2N7O3/c1-26(2,38)4-7-34-15-17-12-20(31-24(36)19-14-30-35-6-3-5-29-23(19)35)21(13-18(17)25(34)37)33-10-8-32(9-11-33)16-22(27)28/h3,5-6,12-14,22,38H,4,7-11,15-16H2,1-2H3,(H,31,36)
InChIKeyYVBRHDJKKDVOHB-UHFFFAOYSA-N
MW527.58 g/mol
LogP2.49
Rot. Bonds8

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

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297752) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297752
Molecular FormulaC26H31F2N7O3
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O
InChIInChI=1S/C26H31F2N7O3/c1-26(2,38)4-7-34-15-17-12-20(31-24(36)19-14-30-35-6-3-5-29-23(19)35)21(13-18(17)25(34)37)33-10-8-32(9-11-33)16-22(27)28/h3,5-6,12-14,22,38H,4,7-11,15-16H2,1-2H3,(H,31,36)
InChIKeyYVBRHDJKKDVOHB-UHFFFAOYSA-N
XLogP2.49
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297752) is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(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-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O.
What is the InChIKey of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YVBRHDJKKDVOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-26(2,38)4-7-34-15-17-12-20(31-24(36)19-14-30-35-6-3-5-29-23(19)35)21(13-18(17)25(34)37)33-10-8-32(9-11-33)16-22(27)28/h3,5-6,12-14,22,38H,4,7-11,15-16H2,1-2H3,(H,31,36).
What are the key properties of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).