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

C23H20F2N4O5S — CID 156875613

IUPAC1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one
SMILESO=C([C@H](c1ccccc1)N1CCC1=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C23H20F2N4O5S/c24-23(25)34-17-6-8-18(9-7-17)35(32,33)29-13-16-12-27(14-19(16)26-29)22(31)21(28-11-10-20(28)30)15-4-2-1-3-5-15/h1-9,13,21,23H,10-12,14H2/t21-/m0/s1
InChIKeyGLDANVBLXNKVBS-NRFANRHFSA-N
MW502.50 g/mol
LogP2.54
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-2-one

1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one (PubChem CID 156875613) 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-2-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-2-one
PubChem CID156875613
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-2-one
SMILESO=C([C@H](c1ccccc1)N1CCC1=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C23H20F2N4O5S/c24-23(25)34-17-6-8-18(9-7-17)35(32,33)29-13-16-12-27(14-19(16)26-29)22(31)21(28-11-10-20(28)30)15-4-2-1-3-5-15/h1-9,13,21,23H,10-12,14H2/t21-/m0/s1
InChIKeyGLDANVBLXNKVBS-NRFANRHFSA-N
XLogP2.54
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-2-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-2-one (CID 156875613) is 1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-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-2-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-2-one is O=C([C@H](c1ccccc1)N1CCC1=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1.
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-2-one?
The InChIKey is GLDANVBLXNKVBS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20F2N4O5S/c24-23(25)34-17-6-8-18(9-7-17)35(32,33)29-13-16-12-27(14-19(16)26-29)22(31)21(28-11-10-20(28)30)15-4-2-1-3-5-15/h1-9,13,21,23H,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-2-one?
1-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one has a molecular weight of 502.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-2-one is sourced from PubChem (CID 156875613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).