4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane

C44H37Cl2F6N8O7S2+ — CID 158244287

IUPAC4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane
SMILESC.C.Cc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4O4S.C21H14ClF3N4O3S.2CH4/c1-11-10-29(31)20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)28-34(32,33)12-4-5-15(22)14(9-12)21(23,24)25;1-11-10-28-20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)29-33(31,32)12-4-5-15(22)14(9-12)21(23,24)25;;/h2-10,31H,1H3,(H,28,30);2-10,29H,1H3,(H,27,28);2*1H4/p+1
InChIKeyGFXUPOCVEHGVBH-UHFFFAOYSA-O
MW1038.86 g/mol
LogP10.34
Rot. Bonds10

About 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane

4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane (PubChem CID 158244287) has the molecular formula C44H37Cl2F6N8O7S2+ and a molecular weight of 1038.86 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane.

Molecular Properties

Compound Name4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane
PubChem CID158244287
Molecular FormulaC44H37Cl2F6N8O7S2+
Molecular Weight1038.86 g/mol
Exact Mass1037.15
IUPAC Name4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane
SMILESC.C.Cc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4O4S.C21H14ClF3N4O3S.2CH4/c1-11-10-29(31)20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)28-34(32,33)12-4-5-15(22)14(9-12)21(23,24)25;1-11-10-28-20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)29-33(31,32)12-4-5-15(22)14(9-12)21(23,24)25;;/h2-10,31H,1H3,(H,28,30);2-10,29H,1H3,(H,27,28);2*1H4/p+1
InChIKeyGFXUPOCVEHGVBH-UHFFFAOYSA-O
XLogP10.34
TPSA220.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.86
LogP ≤ 510.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane with MolForge

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Related Compounds

Ilacirnon
CID 25134303
Ilacirnon Sodium
CID 137552094
4-Chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171235
4-Chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171028
4-Chloro-N-[5-chloro-2-(7-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171029
4-chloro-N-[5-methyl-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171233
4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171234
N-[5-chloro-2-(6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 44176499
4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-3-(1,1-difluoroethyl)benzenesulfonamide
CID 44176500
3,4-dichloro-N-[2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-(trifluoromethyl)pyridin-3-yl]benzenesulfonamide
CID 44176722
N-[5-Chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-3-fluoro-4-methyl-benzenesulfonamide
CID 44176725
N-[5-Chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-4-cyano-3-trifluoromethyl-benzenesulfonamide
CID 44176727

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane?
The IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane (CID 158244287) is 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane.
What is the SMILES notation for 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane?
The canonical SMILES for 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane is C.C.Cc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane?
The InChIKey is GFXUPOCVEHGVBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClF3N4O4S.C21H14ClF3N4O3S.2CH4/c1-11-10-29(31)20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)28-34(32,33)12-4-5-15(22)14(9-12)21(23,24)25;1-11-10-28-20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)29-33(31,32)12-4-5-15(22)14(9-12)21(23,24)25;;/h2-10,31H,1H3,(H,28,30);2-10,29H,1H3,(H,27,28);2*1H4/p+1.
What are the key properties of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane?
4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane has a molecular weight of 1038.86 g/mol, XLogP of 10.34, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;methane is sourced from PubChem (CID 158244287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).