1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one

C23H20F2N4O5S — CID 156875689

IUPAC1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
SMILESO=C1CN([C@H](C(=O)N2Cc3cn(S(=O)(=O)c4ccc(OC(F)F)cc4)nc3C2)c2ccccc2)C1
InChIInChI=1S/C23H20F2N4O5S/c24-23(25)34-18-6-8-19(9-7-18)35(32,33)29-11-16-10-28(14-20(16)26-29)22(31)21(27-12-17(30)13-27)15-4-2-1-3-5-15/h1-9,11,21,23H,10,12-14H2/t21-/m0/s1
InChIKeyYWMCCASCPWQYHF-NRFANRHFSA-N
MW502.50 g/mol
LogP2.19
Rot. Bonds7

About 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one

1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one (PubChem CID 156875689) has the molecular formula C23H20F2N4O5S and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one.

Molecular Properties

Compound Name1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
PubChem CID156875689
Molecular FormulaC23H20F2N4O5S
Molecular Weight502.50 g/mol
Exact Mass502.11
IUPAC Name1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
SMILESO=C1CN([C@H](C(=O)N2Cc3cn(S(=O)(=O)c4ccc(OC(F)F)cc4)nc3C2)c2ccccc2)C1
InChIInChI=1S/C23H20F2N4O5S/c24-23(25)34-18-6-8-19(9-7-18)35(32,33)29-11-16-10-28(14-20(16)26-29)22(31)21(27-12-17(30)13-27)15-4-2-1-3-5-15/h1-9,11,21,23H,10,12-14H2/t21-/m0/s1
InChIKeyYWMCCASCPWQYHF-NRFANRHFSA-N
XLogP2.19
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
The IUPAC name of 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one (CID 156875689) is 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one.
What is the SMILES notation for 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
The canonical SMILES for 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one is O=C1CN([C@H](C(=O)N2Cc3cn(S(=O)(=O)c4ccc(OC(F)F)cc4)nc3C2)c2ccccc2)C1.
What is the InChIKey of 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
The InChIKey is YWMCCASCPWQYHF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20F2N4O5S/c24-23(25)34-18-6-8-19(9-7-18)35(32,33)29-11-16-10-28(14-20(16)26-29)22(31)21(27-12-17(30)13-27)15-4-2-1-3-5-15/h1-9,11,21,23H,10,12-14H2/t21-/m0/s1.
What are the key properties of 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one has a molecular weight of 502.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one is sourced from PubChem (CID 156875689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).