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

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

6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146483032) has the molecular formula C27H31ClFN7O4 and a molecular weight of 572.04 g/mol. Its IUPAC name is 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	146483032
Molecular Formula	C27H31ClFN7O4
Molecular Weight	572.04 g/mol
Exact Mass	571.21
IUPAC Name	6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCN(C4COC4)CC3)cc2C1=O
InChI	InChI=1S/C27H31ClFN7O4/c1-27(2,39)23(29)13-35-11-16-7-21(32-25(37)20-10-31-36-12-17(28)9-30-24(20)36)22(8-19(16)26(35)38)34-5-3-33(4-6-34)18-14-40-15-18/h7-10,12,18,23,39H,3-6,11,13-15H2,1-2H3,(H,32,37)/t23-/m1/s1
InChIKey	RWUMAYVKEOPETF-HSZRJFAPSA-N
XLogP	2.22
TPSA	115.54 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146483032) is 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCN(C4COC4)CC3)cc2C1=O.

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

The InChIKey is RWUMAYVKEOPETF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31ClFN7O4/c1-27(2,39)23(29)13-35-11-16-7-21(32-25(37)20-10-31-36-12-17(28)9-30-24(20)36)22(8-19(16)26(35)38)34-5-3-33(4-6-34)18-14-40-15-18/h7-10,12,18,23,39H,3-6,11,13-15H2,1-2H3,(H,32,37)/t23-/m1/s1.

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

6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 572.04 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146483032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).