3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone

C26H24FN5O2S — CID 118671915

IUPAC3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3C4CCC3CNC4)ccc12
InChIInChI=1S/C26H24FN5O2S/c1-35(34)24-15-31(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)32-18-7-8-19(32)14-28-13-18/h2-6,9-12,15,18-19,28H,7-8,13-14H2,1H3
InChIKeyQDDIZTHBMVTOEG-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.54
Rot. Bonds4

About 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone

3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone (PubChem CID 118671915) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
PubChem CID118671915
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3C4CCC3CNC4)ccc12
InChIInChI=1S/C26H24FN5O2S/c1-35(34)24-15-31(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)32-18-7-8-19(32)14-28-13-18/h2-6,9-12,15,18-19,28H,7-8,13-14H2,1H3
InChIKeyQDDIZTHBMVTOEG-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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Related Compounds

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-thiomorpholin-4-ylmethanone
CID 118676837
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118676917
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 118676843
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide
CID 118671950
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone
CID 118676849
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118671789
[1-[5-(2,6-difluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666196
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676894
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone (CID 118671915) is 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone is CS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3C4CCC3CNC4)ccc12.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
The InChIKey is QDDIZTHBMVTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-35(34)24-15-31(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)32-18-7-8-19(32)14-28-13-18/h2-6,9-12,15,18-19,28H,7-8,13-14H2,1H3.
What are the key properties of 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?
3,8-diazabicyclo[3.2.1]octan-8-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 3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone is sourced from PubChem (CID 118671915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).