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

C24H18F2N3O5S- — CID 90932588

IUPAC5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1F)S(=O)[O-]
InChIInChI=1S/C24H19F2N3O5S/c1-2-8-29(35(33)34)19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-15(11-27-23)13-4-3-5-14(9-13)24(31)32/h3-7,9-12H,2,8H2,1H3,(H,27,28)(H,31,32)(H,33,34)/p-1
InChIKeyRCWGYYYBEMUQFL-UHFFFAOYSA-M
MW498.49 g/mol
LogP4.45
Rot. Bonds8

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

5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90932588) has the molecular formula C24H18F2N3O5S- and a molecular weight of 498.49 g/mol. Its IUPAC name is 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90932588
Molecular FormulaC24H18F2N3O5S-
Molecular Weight498.49 g/mol
Exact Mass498.09
IUPAC Name5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1F)S(=O)[O-]
InChIInChI=1S/C24H19F2N3O5S/c1-2-8-29(35(33)34)19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-15(11-27-23)13-4-3-5-14(9-13)24(31)32/h3-7,9-12H,2,8H2,1H3,(H,27,28)(H,31,32)(H,33,34)/p-1
InChIKeyRCWGYYYBEMUQFL-UHFFFAOYSA-M
XLogP4.45
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 91399428
3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 91404875
2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
CID 68726268
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide
CID 174777164
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
CID 174213089
[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;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
5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 67089022
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 90932588) is 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(3-carboxyphenyl)-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(-c4cccc(C(=O)O)c4)cc23)c1F)S(=O)[O-].
What is the InChIKey of 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RCWGYYYBEMUQFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19F2N3O5S/c1-2-8-29(35(33)34)19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-15(11-27-23)13-4-3-5-14(9-13)24(31)32/h3-7,9-12H,2,8H2,1H3,(H,27,28)(H,31,32)(H,33,34)/p-1.
What are the key properties of 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 498.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90932588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).