(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone

C23H22F2N4O5S — CID 156875678

IUPAC(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone
SMILESO=C([C@H](c1ccccc1)N1CC(O)C1)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C23H22F2N4O5S/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/h1-9,11,17,21,23,30H,10,12-14H2/t21-/m0/s1
InChIKeyBXOBCZMBKUSGGY-NRFANRHFSA-N
MW504.52 g/mol
LogP1.98
Rot. Bonds7

About (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone

(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone (PubChem CID 156875678) has the molecular formula C23H22F2N4O5S and a molecular weight of 504.52 g/mol. Its IUPAC name is (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone
PubChem CID156875678
Molecular FormulaC23H22F2N4O5S
Molecular Weight504.52 g/mol
Exact Mass504.13
IUPAC Name(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone
SMILESO=C([C@H](c1ccccc1)N1CC(O)C1)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C23H22F2N4O5S/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/h1-9,11,17,21,23,30H,10,12-14H2/t21-/m0/s1
InChIKeyBXOBCZMBKUSGGY-NRFANRHFSA-N
XLogP1.98
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone?
The IUPAC name of (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone (CID 156875678) is (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone?
The canonical SMILES for (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone is O=C([C@H](c1ccccc1)N1CC(O)C1)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1.
What is the InChIKey of (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone?
The InChIKey is BXOBCZMBKUSGGY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F2N4O5S/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/h1-9,11,17,21,23,30H,10,12-14H2/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone?
(2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone has a molecular weight of 504.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-hydroxyazetidin-1-yl)-2-phenylethanone is sourced from PubChem (CID 156875678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).