4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid

C18H14ClF3N2O4S — CID 87537823

IUPAC4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O4S/c19-16-8-7-15-14(23-16)10-12(4-2-6-17(25)26)24(15)29(27,28)13-5-1-3-11(9-13)18(20,21)22/h1,3,5,7-10H,2,4,6H2,(H,25,26)
InChIKeyOHECRXKIAZGUDS-UHFFFAOYSA-N
MW446.83 g/mol
LogP4.35
Rot. Bonds6

About 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid

4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (PubChem CID 87537823) has the molecular formula C18H14ClF3N2O4S and a molecular weight of 446.83 g/mol. Its IUPAC name is 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
PubChem CID87537823
Molecular FormulaC18H14ClF3N2O4S
Molecular Weight446.83 g/mol
Exact Mass446.03
IUPAC Name4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O4S/c19-16-8-7-15-14(23-16)10-12(4-2-6-17(25)26)24(15)29(27,28)13-5-1-3-11(9-13)18(20,21)22/h1,3,5,7-10H,2,4,6H2,(H,25,26)
InChIKeyOHECRXKIAZGUDS-UHFFFAOYSA-N
XLogP4.35
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163481
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538521
4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68676877
3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 87538645
methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68677412
3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678775
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (CID 87537823) is 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is O=C(O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The InChIKey is OHECRXKIAZGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4S/c19-16-8-7-15-14(23-16)10-12(4-2-6-17(25)26)24(15)29(27,28)13-5-1-3-11(9-13)18(20,21)22/h1,3,5,7-10H,2,4,6H2,(H,25,26).
What are the key properties of 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid has a molecular weight of 446.83 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 87537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).