2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C21H16FN3O4S — CID 44529748

IUPAC2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCS(=O)(=O)NC1=CC=CC(=C1)C2=CC3=C(NC=C3C4=CC(=C(C=C4)C(=O)O)F)N=C2
InChIInChI=1S/C21H16FN3O4S/c1-30(28,29)25-15-4-2-3-12(7-15)14-8-17-18(11-24-20(17)23-10-14)13-5-6-16(21(26)27)19(22)9-13/h2-11,25H,1H3,(H,23,24)(H,26,27)
InChIKeyIBUXXUGYLFFONW-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.20
Rot. Bonds5

About 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 44529748) has the molecular formula C21H16FN3O4S and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID44529748
Molecular FormulaC21H16FN3O4S
Molecular Weight425.40 g/mol
Exact Mass425.08
IUPAC Name2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCS(=O)(=O)NC1=CC=CC(=C1)C2=CC3=C(NC=C3C4=CC(=C(C=C4)C(=O)O)F)N=C2
InChIInChI=1S/C21H16FN3O4S/c1-30(28,29)25-15-4-2-3-12(7-15)14-8-17-18(11-24-20(17)23-10-14)13-5-6-16(21(26)27)19(22)9-13/h2-11,25H,1H3,(H,23,24)(H,26,27)
InChIKeyIBUXXUGYLFFONW-UHFFFAOYSA-N
XLogP3.20
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity730

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid with MolForge

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Related Compounds

Gsk-650394
CID 25022668
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid
CID 162676269
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529801
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
Vemurafenib impurity 5
CID 58087865
4-[4-((R)-1-phenyl-ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 59806249

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 44529748) is 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is CS(=O)(=O)NC1=CC=CC(=C1)C2=CC3=C(NC=C3C4=CC(=C(C=C4)C(=O)O)F)N=C2.
What is the InChIKey of 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is IBUXXUGYLFFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-30(28,29)25-15-4-2-3-12(7-15)14-8-17-18(11-24-20(17)23-10-14)13-5-6-16(21(26)27)19(22)9-13/h2-11,25H,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 425.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 44529748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).