3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C21H18Cl2FN5OS — CID 119057315

IUPAC3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C21H18Cl2FN5OS/c22-16-1-2-17(24)19(23)20(16)31(30)18-10-27-21-15(18)7-12(8-26-21)13-9-28-29(11-13)14-3-5-25-6-4-14/h1-2,7-11,14,25H,3-6H2,(H,26,27)
InChIKeyLEHQHFLLRYUONA-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.96
Rot. Bonds4

About 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 119057315) has the molecular formula C21H18Cl2FN5OS and a molecular weight of 478.38 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID119057315
Molecular FormulaC21H18Cl2FN5OS
Molecular Weight478.38 g/mol
Exact Mass477.06
IUPAC Name3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C21H18Cl2FN5OS/c22-16-1-2-17(24)19(23)20(16)31(30)18-10-27-21-15(18)7-12(8-26-21)13-9-28-29(11-13)14-3-5-25-6-4-14/h1-2,7-11,14,25H,3-6H2,(H,26,27)
InChIKeyLEHQHFLLRYUONA-UHFFFAOYSA-N
XLogP4.96
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,6-Dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 46196411
3-((2,6-dichloro-3-fluorophenyl)thio)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine (9)
CID 118988691
3-(1-(2,6-dichloro-3-fluorophenyl)ethyl)-2-methyl-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (6)
CID 118988689
4-(4-{2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazol-1-yl)piperidine (7)
CID 118988690
4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155519993
3-[(2-Chlorophenyl)methyl]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 122183105
3-(2-chlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 122183107
3-(2-chlorophenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 122183108
5-(3-chloro-1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 175663929
4-chloro-N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
CID 90115098
5-(4-fluorophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 16065085
3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 46215818

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 119057315) is 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is O=S(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LEHQHFLLRYUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN5OS/c22-16-1-2-17(24)19(23)20(16)31(30)18-10-27-21-15(18)7-12(8-26-21)13-9-28-29(11-13)14-3-5-25-6-4-14/h1-2,7-11,14,25H,3-6H2,(H,26,27).
What are the key properties of 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 478.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3-fluorophenyl)sulfinyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 119057315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).