6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H18F2N4O3S — CID 71727803

IUPAC6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc1)C2
InChIInChI=1S/C21H18F2N4O3S/c22-16-6-17(23)8-19(7-16)31(29,30)18-3-1-13(2-4-18)9-26-21(28)27-11-14-5-20(24)25-10-15(14)12-27/h1-8,10H,9,11-12H2,(H2,24,25)(H,26,28)
InChIKeyLSIGCEDLUPGSJI-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.00
Rot. Bonds4

About 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727803) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727803
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc1)C2
InChIInChI=1S/C21H18F2N4O3S/c22-16-6-17(23)8-19(7-16)31(29,30)18-3-1-13(2-4-18)9-26-21(28)27-11-14-5-20(24)25-10-15(14)12-27/h1-8,10H,9,11-12H2,(H2,24,25)(H,26,28)
InChIKeyLSIGCEDLUPGSJI-UHFFFAOYSA-N
XLogP3.00
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71727804
N-[[4-(benzenesulfonyl)phenyl]methyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide;N-[[4-(benzenesulfonyl)phenyl]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 158996862
N-[[4-(benzenesulfonyl)phenyl]methyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide
CID 66634544
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
N-[[5-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118160918
N-[[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 123433154
(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3,5-difluorophenyl)propanediamide
CID 68996544
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
N-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
CID 90013163
N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 66609762
(3R)-N-[(4-fluorophenyl)methyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126425242

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727803) is 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is Nc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc1)C2.
What is the InChIKey of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is LSIGCEDLUPGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c22-16-6-17(23)8-19(7-16)31(29,30)18-3-1-13(2-4-18)9-26-21(28)27-11-14-5-20(24)25-10-15(14)12-27/h1-8,10H,9,11-12H2,(H2,24,25)(H,26,28).
What are the key properties of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).