6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C21H23F2N5O3S — CID 169263975

IUPAC6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c(N3CCCC(F)(F)CC3)nc21
InChIInChI=1S/C21H23F2N5O3S/c1-27-10-6-14-12-17(20(29)25-15-4-2-5-16(13-15)32(24,30)31)19(26-18(14)27)28-9-3-7-21(22,23)8-11-28/h2,4-6,10,12-13H,3,7-9,11H2,1H3,(H,25,29)(H2,24,30,31)
InChIKeyLMOICKYAYQFFMV-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.10
Rot. Bonds4

About 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide

6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 169263975) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID169263975
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC Name6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c(N3CCCC(F)(F)CC3)nc21
InChIInChI=1S/C21H23F2N5O3S/c1-27-10-6-14-12-17(20(29)25-15-4-2-5-16(13-15)32(24,30)31)19(26-18(14)27)28-9-3-7-21(22,23)8-11-28/h2,4-6,10,12-13H,3,7-9,11H2,1H3,(H,25,29)(H2,24,30,31)
InChIKeyLMOICKYAYQFFMV-UHFFFAOYSA-N
XLogP3.10
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264491
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124179
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264592
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 167111753
N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264411

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 169263975) is 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide is Cn1ccc2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c(N3CCCC(F)(F)CC3)nc21.
What is the InChIKey of 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is LMOICKYAYQFFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-27-10-6-14-12-17(20(29)25-15-4-2-5-16(13-15)32(24,30)31)19(26-18(14)27)28-9-3-7-21(22,23)8-11-28/h2,4-6,10,12-13H,3,7-9,11H2,1H3,(H,25,29)(H2,24,30,31).
What are the key properties of 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 169263975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).