5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

C24H20F2N5O4S- — CID 91399428

IUPAC5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(C)=O)nc4)cc23)c1F)S(=O)[O-]
InChIInChI=1S/C24H21F2N5O4S/c1-3-8-31(36(34)35)19-6-5-18(25)21(22(19)26)23(33)17-12-29-24-16(17)9-15(11-28-24)14-4-7-20(27-10-14)30-13(2)32/h4-7,9-12H,3,8H2,1-2H3,(H,28,29)(H,34,35)(H,27,30,32)/p-1
InChIKeyTXODWFMRKWQVEX-UHFFFAOYSA-M
MW512.52 g/mol
LogP4.10
Rot. Bonds8

About 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 91399428) has the molecular formula C24H20F2N5O4S- and a molecular weight of 512.52 g/mol. Its IUPAC name is 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID91399428
Molecular FormulaC24H20F2N5O4S-
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(C)=O)nc4)cc23)c1F)S(=O)[O-]
InChIInChI=1S/C24H21F2N5O4S/c1-3-8-31(36(34)35)19-6-5-18(25)21(22(19)26)23(33)17-12-29-24-16(17)9-15(11-28-24)14-4-7-20(27-10-14)30-13(2)32/h4-7,9-12H,3,8H2,1-2H3,(H,28,29)(H,34,35)(H,27,30,32)/p-1
InChIKeyTXODWFMRKWQVEX-UHFFFAOYSA-M
XLogP4.10
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90751588
3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 91404875
5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90932588
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide
CID 174777164
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
CID 123636513
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755325

Frequently Asked Questions

What is the IUPAC name of 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 91399428) is 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is CCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(C)=O)nc4)cc23)c1F)S(=O)[O-].
What is the InChIKey of 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is TXODWFMRKWQVEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21F2N5O4S/c1-3-8-31(36(34)35)19-6-5-18(25)21(22(19)26)23(33)17-12-29-24-16(17)9-15(11-28-24)14-4-7-20(27-10-14)30-13(2)32/h4-7,9-12H,3,8H2,1-2H3,(H,28,29)(H,34,35)(H,27,30,32)/p-1.
What are the key properties of 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 512.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 91399428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).