4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid

C24H19F2N3O6S — CID 174213089

IUPAC4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCCCN(c1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F)S(=O)(=O)O
InChIInChI=1S/C24H19F2N3O6S/c1-2-9-29(36(33,34)35)21-19(25)8-7-16(20(21)26)22(30)18-12-28-23-17(18)10-15(11-27-23)13-3-5-14(6-4-13)24(31)32/h3-8,10-12H,2,9H2,1H3,(H,27,28)(H,31,32)(H,33,34,35)
InChIKeyQCHDVBNHGDIUSL-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.46
Rot. Bonds8

About 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid

4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 174213089) has the molecular formula C24H19F2N3O6S and a molecular weight of 515.49 g/mol. Its IUPAC name is 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID174213089
Molecular FormulaC24H19F2N3O6S
Molecular Weight515.49 g/mol
Exact Mass515.10
IUPAC Name4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCCCN(c1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F)S(=O)(=O)O
InChIInChI=1S/C24H19F2N3O6S/c1-2-9-29(36(33,34)35)21-19(25)8-7-16(20(21)26)22(30)18-12-28-23-17(18)10-15(11-27-23)13-3-5-14(6-4-13)24(31)32/h3-8,10-12H,2,9H2,1H3,(H,27,28)(H,31,32)(H,33,34,35)
InChIKeyQCHDVBNHGDIUSL-UHFFFAOYSA-N
XLogP4.46
TPSA140.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 174213089) is 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is CCCN(c1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F)S(=O)(=O)O.
What is the InChIKey of 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is QCHDVBNHGDIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O6S/c1-2-9-29(36(33,34)35)21-19(25)8-7-16(20(21)26)22(30)18-12-28-23-17(18)10-15(11-27-23)13-3-5-14(6-4-13)24(31)32/h3-8,10-12H,2,9H2,1H3,(H,27,28)(H,31,32)(H,33,34,35).
What are the key properties of 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 515.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,4-difluoro-3-[propyl(sulfo)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 174213089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).