[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone

C26H25N3O3S — CID 166124440

IUPAC[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(-c2cnc3[nH]c(C(=O)N4CCC(c5ccccc5)CC4)cc3c2)cc1
InChIInChI=1S/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28)
InChIKeyGTJUOLGBAZXXCG-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.65
Rot. Bonds4

About [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone

[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 166124440) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID166124440
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(-c2cnc3[nH]c(C(=O)N4CCC(c5ccccc5)CC4)cc3c2)cc1
InChIInChI=1S/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28)
InChIKeyGTJUOLGBAZXXCG-UHFFFAOYSA-N
XLogP4.65
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 68277492
N-[3-cyano-5-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
CID 162671071
4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 71583050
N-(2-amino-1-phenylethyl)-4-(pyridin-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803300
2-[4-[4-(2-aminoethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]acetamide
CID 24985283
[4-(1H-benzimidazol-2-yl)piperidin-1-yl](5-phenylpyridin-2-yl)methanone
CID 44565827
4-[1-[2,4-dimethyl-5-(6-methylsulfonyl-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 68288699
4-[1-[2,4-dimethyl-5-(6-methylsulfonyl-1H-imidazo[4,5-b]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 68289184
6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 71727805
N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 90269565
US10981893, Example 29
CID 118212995
(RS) N-cyclopropyl-4-{6-[4-(cyclopropylsulfinyl)phenyl]-8-(isobutylamino)imidazo[1,2-a]pyrazin-3-yl}benzamide
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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone (CID 166124440) is [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone is CS(=O)(=O)c1ccc(-c2cnc3[nH]c(C(=O)N4CCC(c5ccccc5)CC4)cc3c2)cc1.
What is the InChIKey of [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is GTJUOLGBAZXXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28).
What are the key properties of [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone?
[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 459.57 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 166124440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).