3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid

C24H16F5N3O5S — CID 25000164

IUPAC3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c2c1
InChIInChI=1S/C24H16F5N3O5S/c25-17-6-7-18(32-38(36,37)14-4-2-13(3-5-14)24(27,28)29)21(26)20(17)22(35)16-11-31-23-15(16)9-12(10-30-23)1-8-19(33)34/h2-7,9-11,32H,1,8H2,(H,30,31)(H,33,34)
InChIKeyLYRAWQBLISKVJP-UHFFFAOYSA-N
MW553.47 g/mol
LogP4.91
Rot. Bonds8

About 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid

3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid (PubChem CID 25000164) has the molecular formula C24H16F5N3O5S and a molecular weight of 553.47 g/mol. Its IUPAC name is 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid
PubChem CID25000164
Molecular FormulaC24H16F5N3O5S
Molecular Weight553.47 g/mol
Exact Mass553.07
IUPAC Name3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c2c1
InChIInChI=1S/C24H16F5N3O5S/c25-17-6-7-18(32-38(36,37)14-4-2-13(3-5-14)24(27,28)29)21(26)20(17)22(35)16-11-31-23-15(16)9-12(10-30-23)1-8-19(33)34/h2-7,9-11,32H,1,8H2,(H,30,31)(H,33,34)
InChIKeyLYRAWQBLISKVJP-UHFFFAOYSA-N
XLogP4.91
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid (CID 25000164) is 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid is O=C(O)CCc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c2c1.
What is the InChIKey of 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid?
The InChIKey is LYRAWQBLISKVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N3O5S/c25-17-6-7-18(32-38(36,37)14-4-2-13(3-5-14)24(27,28)29)21(26)20(17)22(35)16-11-31-23-15(16)9-12(10-30-23)1-8-19(33)34/h2-7,9-11,32H,1,8H2,(H,30,31)(H,33,34).
What are the key properties of 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid?
3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid has a molecular weight of 553.47 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 25000164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).