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

C27H21ClFN3O2S — CID 58442174

IUPAC1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(CCc3c(F)cccc3Cl)nc2)c2cccnc21
InChIInChI=1S/C27H21ClFN3O2S/c28-25-9-4-10-26(29)24(25)14-13-21-12-11-19(17-31-21)16-20-18-32(27-23(20)8-5-15-30-27)35(33,34)22-6-2-1-3-7-22/h1-12,15,17-18H,13-14,16H2
InChIKeyUTDRUQQGFOFOQO-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.84
Rot. Bonds7

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

1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 58442174) has the molecular formula C27H21ClFN3O2S and a molecular weight of 506.00 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID58442174
Molecular FormulaC27H21ClFN3O2S
Molecular Weight506.00 g/mol
Exact Mass505.10
IUPAC Name1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(CCc3c(F)cccc3Cl)nc2)c2cccnc21
InChIInChI=1S/C27H21ClFN3O2S/c28-25-9-4-10-26(29)24(25)14-13-21-12-11-19(17-31-21)16-20-18-32(27-23(20)8-5-15-30-27)35(33,34)22-6-2-1-3-7-22/h1-12,15,17-18H,13-14,16H2
InChIKeyUTDRUQQGFOFOQO-UHFFFAOYSA-N
XLogP5.84
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine (CID 58442174) is 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(Cc2ccc(CCc3c(F)cccc3Cl)nc2)c2cccnc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is UTDRUQQGFOFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S/c28-25-9-4-10-26(29)24(25)14-13-21-12-11-19(17-31-21)16-20-18-32(27-23(20)8-5-15-30-27)35(33,34)22-6-2-1-3-7-22/h1-12,15,17-18H,13-14,16H2.
What are the key properties of 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 506.00 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[6-[2-(2-chloro-6-fluorophenyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).