1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid

C18H12BrF2N3O5S — CID 87089021

IUPAC1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1cc(N(F)S(=O)(=O)C2(C(=O)O)CC2)ccc1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C18H12BrF2N3O5S/c19-9-5-11-13(8-23-16(11)22-7-9)15(25)12-6-10(1-2-14(12)20)24(21)30(28,29)18(3-4-18)17(26)27/h1-2,5-8H,3-4H2,(H,22,23)(H,26,27)
InChIKeyWLZXDDILNDSJKP-UHFFFAOYSA-N
MW500.28 g/mol
LogP3.33
Rot. Bonds6

About 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid

1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid (PubChem CID 87089021) has the molecular formula C18H12BrF2N3O5S and a molecular weight of 500.28 g/mol. Its IUPAC name is 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid
PubChem CID87089021
Molecular FormulaC18H12BrF2N3O5S
Molecular Weight500.28 g/mol
Exact Mass498.96
IUPAC Name1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1cc(N(F)S(=O)(=O)C2(C(=O)O)CC2)ccc1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C18H12BrF2N3O5S/c19-9-5-11-13(8-23-16(11)22-7-9)15(25)12-6-10(1-2-14(12)20)24(21)30(28,29)18(3-4-18)17(26)27/h1-2,5-8H,3-4H2,(H,22,23)(H,26,27)
InChIKeyWLZXDDILNDSJKP-UHFFFAOYSA-N
XLogP3.33
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.28
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid (CID 87089021) is 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid is O=C(c1cc(N(F)S(=O)(=O)C2(C(=O)O)CC2)ccc1F)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WLZXDDILNDSJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O5S/c19-9-5-11-13(8-23-16(11)22-7-9)15(25)12-6-10(1-2-14(12)20)24(21)30(28,29)18(3-4-18)17(26)27/h1-2,5-8H,3-4H2,(H,22,23)(H,26,27).
What are the key properties of 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid?
1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 500.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-fluorosulfamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87089021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).