2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C25H30N4O4S — CID 53303708

IUPAC2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]c(C(CC3CCNCC3)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2c1
InChIInChI=1S/C25H30N4O4S/c30-25(31)20-14-19-15-23(28-24(19)27-16-20)22(13-17-7-9-26-10-8-17)18-3-5-21(6-4-18)34(32,33)29-11-1-2-12-29/h3-6,14-17,22,26H,1-2,7-13H2,(H,27,28)(H,30,31)
InChIKeyHFXFOFPZQALGGZ-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.57
Rot. Bonds7

About 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 53303708) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID53303708
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]c(C(CC3CCNCC3)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2c1
InChIInChI=1S/C25H30N4O4S/c30-25(31)20-14-19-15-23(28-24(19)27-16-20)22(13-17-7-9-26-10-8-17)18-3-5-21(6-4-18)34(32,33)29-11-1-2-12-29/h3-6,14-17,22,26H,1-2,7-13H2,(H,27,28)(H,30,31)
InChIKeyHFXFOFPZQALGGZ-UHFFFAOYSA-N
XLogP3.57
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844
4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
CID 67991931
2-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 22477635
3-{3-[2,6-difluoro-3-(4-trifluoromethyl-benzenesulfonylamino)-benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-propionic acid
CID 25000164
2-{2-cyclopentyl-1-[3-fluoro-4-(1-hydroxy-1-methyl-ethyl)-phenyl]-ethyl}-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid
CID 53251409
2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 53251410
4-[[1-(4-Propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
CID 53303300
3-phenyl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 57654644
3-[2,6-difluoro-3-(propane-1-sulfonylamino)-benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 58087848
N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316894
methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 58897140

Frequently Asked Questions

What is the IUPAC name of 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 53303708) is 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]c(C(CC3CCNCC3)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2c1.
What is the InChIKey of 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is HFXFOFPZQALGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c30-25(31)20-14-19-15-23(28-24(19)27-16-20)22(13-17-7-9-26-10-8-17)18-3-5-21(6-4-18)34(32,33)29-11-1-2-12-29/h3-6,14-17,22,26H,1-2,7-13H2,(H,27,28)(H,30,31).
What are the key properties of 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 482.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 53303708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).