4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C23H24N4O5S — CID 122603045

IUPAC4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)CC1
InChIInChI=1S/C23H24N4O5S/c28-23(29)26-7-5-17(6-8-26)21-15-25-22-20(21)13-18(14-24-22)16-1-3-19(4-2-16)33(30,31)27-9-11-32-12-10-27/h1-5,13-15H,6-12H2,(H,24,25)(H,28,29)
InChIKeyHFLWTTACURFPOY-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.02
Rot. Bonds4

About 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 122603045) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID122603045
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)CC1
InChIInChI=1S/C23H24N4O5S/c28-23(29)26-7-5-17(6-8-26)21-15-25-22-20(21)13-18(14-24-22)16-1-3-19(4-2-16)33(30,31)27-9-11-32-12-10-27/h1-5,13-15H,6-12H2,(H,24,25)(H,28,29)
InChIKeyHFLWTTACURFPOY-UHFFFAOYSA-N
XLogP3.02
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
CID 122602820
4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602971
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602840
5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 91110177
N-cyclopentyl-4-[5-[3-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122602744
N-cyclopentyl-4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122602778
4-[[5-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69051251
3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 31843281
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
4-[[5-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 122602870
[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 175297834

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 122603045) is 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)CC1.
What is the InChIKey of 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is HFLWTTACURFPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c28-23(29)26-7-5-17(6-8-26)21-15-25-22-20(21)13-18(14-24-22)16-1-3-19(4-2-16)33(30,31)27-9-11-32-12-10-27/h1-5,13-15H,6-12H2,(H,24,25)(H,28,29).
What are the key properties of 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 468.54 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 122603045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).