3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C26H30FN7O5 — CID 129284187

IUPAC3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCNC(=O)c1cnc2c(C(=O)Nc3cc4c(cc3N3CCOCC3)C(=O)N(C[C@@H](F)C(C)(C)O)C4)cnn2c1
InChIInChI=1S/C26H30FN7O5/c1-26(2,38)21(27)14-33-12-15-8-19(20(9-17(15)25(33)37)32-4-6-39-7-5-32)31-24(36)18-11-30-34-13-16(23(35)28-3)10-29-22(18)34/h8-11,13,21,38H,4-7,12,14H2,1-3H3,(H,28,35)(H,31,36)/t21-/m1/s1
InChIKeyWMOGUXZTUGQCOO-OAQYLSRUSA-N
MW539.57 g/mol
LogP1.24
Rot. Bonds7

About 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 129284187) has the molecular formula C26H30FN7O5 and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID129284187
Molecular FormulaC26H30FN7O5
Molecular Weight539.57 g/mol
Exact Mass539.23
IUPAC Name3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCNC(=O)c1cnc2c(C(=O)Nc3cc4c(cc3N3CCOCC3)C(=O)N(C[C@@H](F)C(C)(C)O)C4)cnn2c1
InChIInChI=1S/C26H30FN7O5/c1-26(2,38)21(27)14-33-12-15-8-19(20(9-17(15)25(33)37)32-4-6-39-7-5-32)31-24(36)18-11-30-34-13-16(23(35)28-3)10-29-22(18)34/h8-11,13,21,38H,4-7,12,14H2,1-3H3,(H,28,35)(H,31,36)/t21-/m1/s1
InChIKeyWMOGUXZTUGQCOO-OAQYLSRUSA-N
XLogP1.24
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 129284187) is 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CNC(=O)c1cnc2c(C(=O)Nc3cc4c(cc3N3CCOCC3)C(=O)N(C[C@@H](F)C(C)(C)O)C4)cnn2c1.
What is the InChIKey of 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is WMOGUXZTUGQCOO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30FN7O5/c1-26(2,38)21(27)14-33-12-15-8-19(20(9-17(15)25(33)37)32-4-6-39-7-5-32)31-24(36)18-11-30-34-13-16(23(35)28-3)10-29-22(18)34/h8-11,13,21,38H,4-7,12,14H2,1-3H3,(H,28,35)(H,31,36)/t21-/m1/s1.
What are the key properties of 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 539.57 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-6-N-methylpyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 129284187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).