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

C22H22F3N5O4 — CID 137367188

IUPACN-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(COC(F)F)cc2C1=O
InChIInChI=1S/C22H22F3N5O4/c1-22(2,33)17(23)10-29-9-12-7-16(13(11-34-21(24)25)6-14(12)20(29)32)28-19(31)15-8-27-30-5-3-4-26-18(15)30/h3-8,17,21,33H,9-11H2,1-2H3,(H,28,31)
InChIKeyWYCHIQQTYLFXCR-UHFFFAOYSA-N
MW477.44 g/mol
LogP2.79
Rot. Bonds8

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

N-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137367188) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is N-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137367188
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC NameN-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(COC(F)F)cc2C1=O
InChIInChI=1S/C22H22F3N5O4/c1-22(2,33)17(23)10-29-9-12-7-16(13(11-34-21(24)25)6-14(12)20(29)32)28-19(31)15-8-27-30-5-3-4-26-18(15)30/h3-8,17,21,33H,9-11H2,1-2H3,(H,28,31)
InChIKeyWYCHIQQTYLFXCR-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxymethyl)-2-(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-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137367188) is N-[6-(difluoromethoxymethyl)-2-(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-(difluoromethoxymethyl)-2-(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-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(COC(F)F)cc2C1=O.
What is the InChIKey of N-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WYCHIQQTYLFXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-22(2,33)17(23)10-29-9-12-7-16(13(11-34-21(24)25)6-14(12)20(29)32)28-19(31)15-8-27-30-5-3-4-26-18(15)30/h3-8,17,21,33H,9-11H2,1-2H3,(H,28,31).
What are the key properties of N-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(difluoromethoxymethyl)-2-(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 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxymethyl)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137367188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).