4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine

C22H22FN3O3S — CID 90412762

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12
InChIInChI=1S/C22H22FN3O3S/c1-29-21-6-3-14(23)11-18(21)17-7-8-24-22-19(17)12-20(25-22)13-9-15-4-5-16(10-13)26(15)30(2,27)28/h3,6-9,11-12,15-16H,4-5,10H2,1-2H3,(H,24,25)
InChIKeyQUYZASXWBGIZNC-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.96
Rot. Bonds4

About 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine

4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90412762) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90412762
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12
InChIInChI=1S/C22H22FN3O3S/c1-29-21-6-3-14(23)11-18(21)17-7-8-24-22-19(17)12-20(25-22)13-9-15-4-5-16(10-13)26(15)30(2,27)28/h3,6-9,11-12,15-16H,4-5,10H2,1-2H3,(H,24,25)
InChIKeyQUYZASXWBGIZNC-UHFFFAOYSA-N
XLogP3.96
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90412762) is 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QUYZASXWBGIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-29-21-6-3-14(23)11-18(21)17-7-8-24-22-19(17)12-20(25-22)13-9-15-4-5-16(10-13)26(15)30(2,27)28/h3,6-9,11-12,15-16H,4-5,10H2,1-2H3,(H,24,25).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 427.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90412762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).