1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine

C26H20ClFN4O2S — CID 58442280

IUPAC1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(CCc3cncc(F)c3)nc2)c2cc(Cl)cnc21
InChIInChI=1S/C26H20ClFN4O2S/c27-21-12-25-20(17-32(26(25)31-15-21)35(33,34)24-4-2-1-3-5-24)10-18-6-8-23(30-14-18)9-7-19-11-22(28)16-29-13-19/h1-6,8,11-17H,7,9-10H2
InChIKeyPZCFBOXUJIAEPL-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.23
Rot. Bonds7

About 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 58442280) has the molecular formula C26H20ClFN4O2S and a molecular weight of 506.99 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID58442280
Molecular FormulaC26H20ClFN4O2S
Molecular Weight506.99 g/mol
Exact Mass506.10
IUPAC Name1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(CCc3cncc(F)c3)nc2)c2cc(Cl)cnc21
InChIInChI=1S/C26H20ClFN4O2S/c27-21-12-25-20(17-32(26(25)31-15-21)35(33,34)24-4-2-1-3-5-24)10-18-6-8-23(30-14-18)9-7-19-11-22(28)16-29-13-19/h1-6,8,11-17H,7,9-10H2
InChIKeyPZCFBOXUJIAEPL-UHFFFAOYSA-N
XLogP5.23
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine (CID 58442280) is 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(Cc2ccc(CCc3cncc(F)c3)nc2)c2cc(Cl)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PZCFBOXUJIAEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2S/c27-21-12-25-20(17-32(26(25)31-15-21)35(33,34)24-4-2-1-3-5-24)10-18-6-8-23(30-14-18)9-7-19-11-22(28)16-29-13-19/h1-6,8,11-17H,7,9-10H2.
What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 506.99 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-chloro-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).