1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C41H29FN4OS — CID 71057584

IUPAC1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc(F)cc3)cnc21
InChIInChI=1S/C41H29FN4OS/c42-36-23-21-30(22-24-36)31-25-38-39(29-45(40(38)43-26-31)48(47)37-19-11-4-12-20-37)32-27-44-46(28-32)41(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35/h1-29H
InChIKeyCZYPCDOECZCTBK-UHFFFAOYSA-N
MW644.78 g/mol
LogP9.12
Rot. Bonds8

About 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 71057584) has the molecular formula C41H29FN4OS and a molecular weight of 644.78 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID71057584
Molecular FormulaC41H29FN4OS
Molecular Weight644.78 g/mol
Exact Mass644.20
IUPAC Name1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc(F)cc3)cnc21
InChIInChI=1S/C41H29FN4OS/c42-36-23-21-30(22-24-36)31-25-38-39(29-45(40(38)43-26-31)48(47)37-19-11-4-12-20-37)32-27-44-46(28-32)41(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35/h1-29H
InChIKeyCZYPCDOECZCTBK-UHFFFAOYSA-N
XLogP9.12
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 71057584) is 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc(F)cc3)cnc21.
What is the InChIKey of 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is CZYPCDOECZCTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29FN4OS/c42-36-23-21-30(22-24-36)31-25-38-39(29-45(40(38)43-26-31)48(47)37-19-11-4-12-20-37)32-27-44-46(28-32)41(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35/h1-29H.
What are the key properties of 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 644.78 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71057584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).