1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

C22H27F3N2O3S — CID 167549447

IUPAC1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1C(F)(F)CCC2
InChIInChI=1S/C22H27F3N2O3S/c1-13(2)17-8-15(23)9-18(14(3)4)19(17)10-16(28)12-31(29,30)20-11-26-27-7-5-6-22(24,25)21(20)27/h8-9,11,13-14H,5-7,10,12H2,1-4H3
InChIKeyCFIFFQSILLIFRV-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.74
Rot. Bonds7

About 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 167549447) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
PubChem CID167549447
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1C(F)(F)CCC2
InChIInChI=1S/C22H27F3N2O3S/c1-13(2)17-8-15(23)9-18(14(3)4)19(17)10-16(28)12-31(29,30)20-11-26-27-7-5-6-22(24,25)21(20)27/h8-9,11,13-14H,5-7,10,12H2,1-4H3
InChIKeyCFIFFQSILLIFRV-UHFFFAOYSA-N
XLogP4.74
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 167549447) is 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1C(F)(F)CCC2.
What is the InChIKey of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The InChIKey is CFIFFQSILLIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-13(2)17-8-15(23)9-18(14(3)4)19(17)10-16(28)12-31(29,30)20-11-26-27-7-5-6-22(24,25)21(20)27/h8-9,11,13-14H,5-7,10,12H2,1-4H3.
What are the key properties of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one has a molecular weight of 456.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167549447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).