2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone

C26H24FN5O2S — CID 118671918

IUPAC2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CC4CCC3CN4)ccc12
InChIInChI=1S/C26H24FN5O2S/c1-35(34)24-15-32(26-29-11-17(12-30-26)20-4-2-3-5-22(20)27)23-10-16(6-9-21(23)24)25(33)31-14-18-7-8-19(31)13-28-18/h2-6,9-12,15,18-19,28H,7-8,13-14H2,1H3
InChIKeyMPRGFBGMAUJYBO-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.54
Rot. Bonds4

About 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone

2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone (PubChem CID 118671918) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
PubChem CID118671918
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CC4CCC3CN4)ccc12
InChIInChI=1S/C26H24FN5O2S/c1-35(34)24-15-32(26-29-11-17(12-30-26)20-4-2-3-5-22(20)27)23-10-16(6-9-21(23)24)25(33)31-14-18-7-8-19(31)13-28-18/h2-6,9-12,15,18-19,28H,7-8,13-14H2,1H3
InChIKeyMPRGFBGMAUJYBO-UHFFFAOYSA-N
XLogP3.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
The IUPAC name of 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone (CID 118671918) is 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone.
What is the SMILES notation for 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
The canonical SMILES for 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone is CS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CC4CCC3CN4)ccc12.
What is the InChIKey of 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
The InChIKey is MPRGFBGMAUJYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-35(34)24-15-32(26-29-11-17(12-30-26)20-4-2-3-5-22(20)27)23-10-16(6-9-21(23)24)25(33)31-14-18-7-8-19(31)13-28-18/h2-6,9-12,15,18-19,28H,7-8,13-14H2,1H3.
What are the key properties of 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone has a molecular weight of 489.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.2]octan-2-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone is sourced from PubChem (CID 118671918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).