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

C48H52F2N12O8 — CID 146536405

IUPAC2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@H]3CCN(c4nn5cccnc5c4C(=O)Nc4cc5c(cc4O[C@@H]4CCNC4)C(=O)N(C[C@@H](F)C(C)(C)O)C5)C3)cc2C1=O
InChIInChI=1S/C48H52F2N12O8/c1-47(2,67)37(49)24-59-21-26-15-33(55-43(63)32-20-54-61-12-5-9-52-40(32)61)36(18-31(26)46(59)66)70-29-8-14-58(23-29)42-39(41-53-10-6-13-62(41)57-42)44(64)56-34-16-27-22-60(25-38(50)48(3,4)68)45(65)30(27)17-35(34)69-28-7-11-51-19-28/h5-6,9-10,12-13,15-18,20,28-29,37-38,51,67-68H,7-8,11,14,19,21-25H2,1-4H3,(H,55,63)(H,56,64)/t28-,29+,37-,38-/m1/s1
InChIKeySXIGDVKRIVUWAJ-WSCVWKGISA-N
MW963.02 g/mol
LogP3.80
Rot. Bonds15

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

2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146536405) has the molecular formula C48H52F2N12O8 and a molecular weight of 963.02 g/mol. Its IUPAC name is 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146536405
Molecular FormulaC48H52F2N12O8
Molecular Weight963.02 g/mol
Exact Mass962.40
IUPAC Name2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@H]3CCN(c4nn5cccnc5c4C(=O)Nc4cc5c(cc4O[C@@H]4CCNC4)C(=O)N(C[C@@H](F)C(C)(C)O)C5)C3)cc2C1=O
InChIInChI=1S/C48H52F2N12O8/c1-47(2,67)37(49)24-59-21-26-15-33(55-43(63)32-20-54-61-12-5-9-52-40(32)61)36(18-31(26)46(59)66)70-29-8-14-58(23-29)42-39(41-53-10-6-13-62(41)57-42)44(64)56-34-16-27-22-60(25-38(50)48(3,4)68)45(65)30(27)17-35(34)69-28-7-11-51-19-28/h5-6,9-10,12-13,15-18,20,28-29,37-38,51,67-68H,7-8,11,14,19,21-25H2,1-4H3,(H,55,63)(H,56,64)/t28-,29+,37-,38-/m1/s1
InChIKeySXIGDVKRIVUWAJ-WSCVWKGISA-N
XLogP3.80
TPSA233.39 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.02
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146536405) is 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@H]3CCN(c4nn5cccnc5c4C(=O)Nc4cc5c(cc4O[C@@H]4CCNC4)C(=O)N(C[C@@H](F)C(C)(C)O)C5)C3)cc2C1=O.
What is the InChIKey of 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SXIGDVKRIVUWAJ-WSCVWKGISA-N. The full InChI is InChI=1S/C48H52F2N12O8/c1-47(2,67)37(49)24-59-21-26-15-33(55-43(63)32-20-54-61-12-5-9-52-40(32)61)36(18-31(26)46(59)66)70-29-8-14-58(23-29)42-39(41-53-10-6-13-62(41)57-42)44(64)56-34-16-27-22-60(25-38(50)48(3,4)68)45(65)30(27)17-35(34)69-28-7-11-51-19-28/h5-6,9-10,12-13,15-18,20,28-29,37-38,51,67-68H,7-8,11,14,19,21-25H2,1-4H3,(H,55,63)(H,56,64)/t28-,29+,37-,38-/m1/s1.
What are the key properties of 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 963.02 g/mol, XLogP of 3.80, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146536405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).