N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide

C19H20F2N4O5S — CID 166782782

IUPACN-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
SMILESC/C=C(\C)[C@@H](NC=O)C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C19H20F2N4O5S/c1-3-12(2)17(22-11-26)18(27)24-8-13-9-25(23-16(13)10-24)31(28,29)15-6-4-14(5-7-15)30-19(20)21/h3-7,9,11,17,19H,8,10H2,1-2H3,(H,22,26)/b12-3+/t17-/m1/s1
InChIKeyWMMFCIWSGCDLFE-SHDNAJFMSA-N
MW454.46 g/mol
LogP1.64
Rot. Bonds8

About N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide

N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide (PubChem CID 166782782) has the molecular formula C19H20F2N4O5S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide.

Molecular Properties

Compound NameN-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
PubChem CID166782782
Molecular FormulaC19H20F2N4O5S
Molecular Weight454.46 g/mol
Exact Mass454.11
IUPAC NameN-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
SMILESC/C=C(\C)[C@@H](NC=O)C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C19H20F2N4O5S/c1-3-12(2)17(22-11-26)18(27)24-8-13-9-25(23-16(13)10-24)31(28,29)15-6-4-14(5-7-15)30-19(20)21/h3-7,9,11,17,19H,8,10H2,1-2H3,(H,22,26)/b12-3+/t17-/m1/s1
InChIKeyWMMFCIWSGCDLFE-SHDNAJFMSA-N
XLogP1.64
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
CID 156875945
2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 166772723
(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
CID 156875889
(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
CID 156875981
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875780
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride
CID 156876013
2-(3-fluoro-2-pyridinyl)-2-hydroxy-1-[2-[(5-methoxy-2-pyridinyl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 156875687
(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one
CID 164931947
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one
CID 164872249
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 166772783
(2R)-1-[2-[1-(2-fluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 164872061

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
The IUPAC name of N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide (CID 166782782) is N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide.
What is the SMILES notation for N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
The canonical SMILES for N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide is C/C=C(\C)[C@@H](NC=O)C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1.
What is the InChIKey of N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
The InChIKey is WMMFCIWSGCDLFE-SHDNAJFMSA-N. The full InChI is InChI=1S/C19H20F2N4O5S/c1-3-12(2)17(22-11-26)18(27)24-8-13-9-25(23-16(13)10-24)31(28,29)15-6-4-14(5-7-15)30-19(20)21/h3-7,9,11,17,19H,8,10H2,1-2H3,(H,22,26)/b12-3+/t17-/m1/s1.
What are the key properties of N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide has a molecular weight of 454.46 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide is sourced from PubChem (CID 166782782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).