2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid

C21H24FN3O5S — CID 67320150

IUPAC2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(C[C@@H](CCO)N(C)S(=O)(=O)c2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C21H24FN3O5S/c1-14(21(27)28)19-13-25(20-18(19)4-3-10-23-20)12-16(9-11-26)24(2)31(29,30)17-7-5-15(22)6-8-17/h3-8,10,13-14,16,26H,9,11-12H2,1-2H3,(H,27,28)/t14?,16-/m1/s1
InChIKeyLHABRRQXXGDMKS-BZSJEYESSA-N
MW449.50 g/mol
LogP2.44
Rot. Bonds9

About 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid

2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid (PubChem CID 67320150) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
PubChem CID67320150
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(C[C@@H](CCO)N(C)S(=O)(=O)c2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C21H24FN3O5S/c1-14(21(27)28)19-13-25(20-18(19)4-3-10-23-20)12-16(9-11-26)24(2)31(29,30)17-7-5-15(22)6-8-17/h3-8,10,13-14,16,26H,9,11-12H2,1-2H3,(H,27,28)/t14?,16-/m1/s1
InChIKeyLHABRRQXXGDMKS-BZSJEYESSA-N
XLogP2.44
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid (CID 67320150) is 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid is CC(C(=O)O)c1cn(C[C@@H](CCO)N(C)S(=O)(=O)c2ccc(F)cc2)c2ncccc12.
What is the InChIKey of 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The InChIKey is LHABRRQXXGDMKS-BZSJEYESSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-14(21(27)28)19-13-25(20-18(19)4-3-10-23-20)12-16(9-11-26)24(2)31(29,30)17-7-5-15(22)6-8-17/h3-8,10,13-14,16,26H,9,11-12H2,1-2H3,(H,27,28)/t14?,16-/m1/s1.
What are the key properties of 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid has a molecular weight of 449.50 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 67320150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).