2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C56H66F2N14O6 — CID 146536410

About 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146536410) has the molecular formula C56H66F2N14O6 and a molecular weight of 1069.23 g/mol. Its IUPAC name is 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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: 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146536410
• Molecular Formula: C56H66F2N14O6
• Molecular Weight: 1069.23 g/mol
• Exact Mass: 1068.53
• IUPAC Name: 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H]1C[C@@H]2CN(c3cc4c(cc3NC(=O)c3c(C5CN(c6cc7c(cc6NC(=O)c6cnn8cccnc68)CN(C[C@@H](F)C(C)(C)O)C7=O)C[C@H]6C[C@H](C)CN56)nn5cccnc35)CN(C[C@@H](F)C(C)(C)O)C4=O)CCN2C1
• InChI: InChI=1S/C56H66F2N14O6/c1-31-15-35-26-66(14-13-65(35)22-31)42-19-37-33(24-68(53(37)75)29-45(57)55(3,4)77)17-40(42)63-52(74)47-48(64-72-12-8-10-60-50(47)72)44-28-67(27-36-16-32(2)23-70(36)44)43-20-38-34(25-69(54(38)76)30-46(58)56(5,6)78)18-41(43)62-51(73)39-21-61-71-11-7-9-59-49(39)71/h7-12,17-21,31-32,35-36,44-46,77-78H,13-16,22-30H2,1-6H3,(H,62,73)(H,63,74)/t31-,32+,35-,36-,44?,45-,46-/m1/s1
• InChIKey: OYZCBFPMJPLUNF-GWRGLESWSA-N
• XLogP: 5.21
• TPSA: 212.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.23
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146536410) is 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1C[C@@H]2CN(c3cc4c(cc3NC(=O)c3c(C5CN(c6cc7c(cc6NC(=O)c6cnn8cccnc68)CN(C[C@@H](F)C(C)(C)O)C7=O)C[C@H]6C[C@H](C)CN56)nn5cccnc35)CN(C[C@@H](F)C(C)(C)O)C4=O)CCN2C1.

What is the InChIKey of 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 OYZCBFPMJPLUNF-GWRGLESWSA-N. The full InChI is InChI=1S/C56H66F2N14O6/c1-31-15-35-26-66(14-13-65(35)22-31)42-19-37-33(24-68(53(37)75)29-45(57)55(3,4)77)17-40(42)63-52(74)47-48(64-72-12-8-10-60-50(47)72)44-28-67(27-36-16-32(2)23-70(36)44)43-20-38-34(25-69(54(38)76)30-46(58)56(5,6)78)18-41(43)62-51(73)39-21-61-71-11-7-9-59-49(39)71/h7-12,17-21,31-32,35-36,44-46,77-78H,13-16,22-30H2,1-6H3,(H,62,73)(H,63,74)/t31-,32+,35-,36-,44?,45-,46-/m1/s1.

What are the key properties of 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 1069.23 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S,8aR)-2-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[6-[(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 146536410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).