3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine

C22H29FN4OS — CID 153397621

IUPAC3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine
SMILESCCc1ccc(-c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)cc1F.NS
InChIInChI=1S/C22H26FN3O.H3NS/c1-3-15-4-5-16(12-18(15)23)17-13-26-21-20(17)19(6-9-25-21)27-14-22(2)7-10-24-11-8-22;1-2/h4-6,9,12-13,24H,3,7-8,10-11,14H2,1-2H3,(H,25,26);2H,1H2
InChIKeySBEJOKPITNRLAC-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.49
Rot. Bonds5

About 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine

3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine (PubChem CID 153397621) has the molecular formula C22H29FN4OS and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine.

Molecular Properties

Compound Name3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine
PubChem CID153397621
Molecular FormulaC22H29FN4OS
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Name3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine
SMILESCCc1ccc(-c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)cc1F.NS
InChIInChI=1S/C22H26FN3O.H3NS/c1-3-15-4-5-16(12-18(15)23)17-13-26-21-20(17)19(6-9-25-21)27-14-22(2)7-10-24-11-8-22;1-2/h4-6,9,12-13,24H,3,7-8,10-11,14H2,1-2H3,(H,25,26);2H,1H2
InChIKeySBEJOKPITNRLAC-UHFFFAOYSA-N
XLogP4.49
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333330
2-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 146333347
3-(3-fluoro-5-propan-2-yloxyphenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333366
N-[[3-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
CID 146333328
methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine
CID 153397533
3-(3,5-difluorophenyl)-4-[2-(4-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine
CID 153397598
3-(3,5-difluorophenyl)-5-methyl-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333363
4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 153397459
3-(2,3-dihydro-1H-indol-6-yl)-4-ethoxy-1H-pyrrolo[2,3-b]pyridine
CID 146401486
N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide
CID 153397529
4-[2-chloro-4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol
CID 170437249
3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile
CID 167544639

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine?
The IUPAC name of 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine (CID 153397621) is 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine.
What is the SMILES notation for 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine?
The canonical SMILES for 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine is CCc1ccc(-c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)cc1F.NS.
What is the InChIKey of 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine?
The InChIKey is SBEJOKPITNRLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O.H3NS/c1-3-15-4-5-16(12-18(15)23)17-13-26-21-20(17)19(6-9-25-21)27-14-22(2)7-10-24-11-8-22;1-2/h4-6,9,12-13,24H,3,7-8,10-11,14H2,1-2H3,(H,25,26);2H,1H2.
What are the key properties of 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine?
3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine has a molecular weight of 416.57 g/mol, XLogP of 4.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine is sourced from PubChem (CID 153397621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).