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

C22H24FN5O4 — CID 146483121

IUPACN-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C[C@@H](F)C(C)(C)O)C2=O
InChIInChI=1S/C22H24FN5O4/c1-4-32-17-9-14-13(11-27(21(14)30)12-18(23)22(2,3)31)8-16(17)26-20(29)15-10-25-28-7-5-6-24-19(15)28/h5-10,18,31H,4,11-12H2,1-3H3,(H,26,29)/t18-/m1/s1
InChIKeyJLULGDBVXWUPCZ-GOSISDBHSA-N
MW441.46 g/mol
LogP2.45
Rot. Bonds7

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

N-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146483121) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146483121
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC NameN-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C[C@@H](F)C(C)(C)O)C2=O
InChIInChI=1S/C22H24FN5O4/c1-4-32-17-9-14-13(11-27(21(14)30)12-18(23)22(2,3)31)8-16(17)26-20(29)15-10-25-28-7-5-6-24-19(15)28/h5-10,18,31H,4,11-12H2,1-3H3,(H,26,29)/t18-/m1/s1
InChIKeyJLULGDBVXWUPCZ-GOSISDBHSA-N
XLogP2.45
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-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 N-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146483121) is N-[6-ethoxy-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 N-[6-ethoxy-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 N-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C[C@@H](F)C(C)(C)O)C2=O.
What is the InChIKey of N-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JLULGDBVXWUPCZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-4-32-17-9-14-13(11-27(21(14)30)12-18(23)22(2,3)31)8-16(17)26-20(29)15-10-25-28-7-5-6-24-19(15)28/h5-10,18,31H,4,11-12H2,1-3H3,(H,26,29)/t18-/m1/s1.
What are the key properties of N-[6-ethoxy-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-ethoxy-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 441.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-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 146483121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).