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

C22H22F3N5O4 — CID 137367262

IUPACN-[6-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2C1=O
InChIInChI=1S/C22H22F3N5O4/c1-22(2,33)17(23)10-29-9-12-6-15(16(34-11-18(24)25)7-13(12)21(29)32)28-20(31)14-8-27-30-5-3-4-26-19(14)30/h3-8,17-18,33H,9-11H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKeyGCQHFXZDYYZJIN-QGZVFWFLSA-N
MW477.44 g/mol
LogP2.69
Rot. Bonds8

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

N-[6-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137367262) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137367262
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC NameN-[6-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2C1=O
InChIInChI=1S/C22H22F3N5O4/c1-22(2,33)17(23)10-29-9-12-6-15(16(34-11-18(24)25)7-13(12)21(29)32)28-20(31)14-8-27-30-5-3-4-26-19(14)30/h3-8,17-18,33H,9-11H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKeyGCQHFXZDYYZJIN-QGZVFWFLSA-N
XLogP2.69
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137367262) is N-[6-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2C1=O.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GCQHFXZDYYZJIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-22(2,33)17(23)10-29-9-12-6-15(16(34-11-18(24)25)7-13(12)21(29)32)28-20(31)14-8-27-30-5-3-4-26-19(14)30/h3-8,17-18,33H,9-11H2,1-2H3,(H,28,31)/t17-/m1/s1.
What are the key properties of N-[6-(2,2-difluoroethoxy)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(2,2-difluoroethoxy)-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 477.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-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 137367262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).