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

C56H66F2N14O8 — CID 142501551

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

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142501551) has the molecular formula C56H66F2N14O8 and a molecular weight of 1101.23 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 142501551
• Molecular Formula: C56H66F2N14O8
• Molecular Weight: 1101.23 g/mol
• Exact Mass: 1100.52
• IUPAC Name: N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc3c(cc2NC(=O)c2c(C[C@H]4CN(c5cc6c(cc5NC(=O)c5cnn7cccnc57)CN(C[C@@H](F)C(C)(C)O)C6=O)CCN4C4COC4)nn4cccnc24)CN(C[C@@H](F)C(C)(C)O)C3=O)CCN1C1COC1
• InChI: InChI=1S/C56H66F2N14O8/c1-32-22-65(12-14-69(32)36-28-79-29-36)44-19-38-34(24-68(53(38)75)27-47(58)56(4,5)78)17-42(44)63-52(74)48-43(64-72-11-7-9-60-50(48)72)18-35-25-66(13-15-70(35)37-30-80-31-37)45-20-39-33(23-67(54(39)76)26-46(57)55(2,3)77)16-41(45)62-51(73)40-21-61-71-10-6-8-59-49(40)71/h6-11,16-17,19-21,32,35-37,46-47,77-78H,12-15,18,22-31H2,1-5H3,(H,62,73)(H,63,74)/t32-,35+,46-,47-/m1/s1
• InChIKey: BBWVEDMAYCKSIQ-GNSBPKSWSA-N
• XLogP: 3.45
• TPSA: 231.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.23
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142501551) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN(c2cc3c(cc2NC(=O)c2c(C[C@H]4CN(c5cc6c(cc5NC(=O)c5cnn7cccnc57)CN(C[C@@H](F)C(C)(C)O)C6=O)CCN4C4COC4)nn4cccnc24)CN(C[C@@H](F)C(C)(C)O)C3=O)CCN1C1COC1.

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

The InChIKey is BBWVEDMAYCKSIQ-GNSBPKSWSA-N. The full InChI is InChI=1S/C56H66F2N14O8/c1-32-22-65(12-14-69(32)36-28-79-29-36)44-19-38-34(24-68(53(38)75)27-47(58)56(4,5)78)17-42(44)63-52(74)48-43(64-72-11-7-9-60-50(48)72)18-35-25-66(13-15-70(35)37-30-80-31-37)45-20-39-33(23-67(54(39)76)26-46(57)55(2,3)77)16-41(45)62-51(73)40-21-61-71-10-6-8-59-49(40)71/h6-11,16-17,19-21,32,35-37,46-47,77-78H,12-15,18,22-31H2,1-5H3,(H,62,73)(H,63,74)/t32-,35+,46-,47-/m1/s1.

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

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1101.23 g/mol, XLogP of 3.45, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142501551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).