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

C26H23FN4O3S — CID 118676849

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)C34CCCN(CC3)O4)ccc12
InChIInChI=1S/C26H23FN4O3S/c1-35(33)23-16-31(25-28-14-18(15-29-25)19-5-2-3-6-21(19)27)22-13-17(7-8-20(22)23)24(32)26-9-4-11-30(34-26)12-10-26/h2-3,5-8,13-16H,4,9-12H2,1H3
InChIKeyVDVDKMSOIDAXLS-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.32
Rot. Bonds5

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

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone (PubChem CID 118676849) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone
PubChem CID118676849
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)C34CCCN(CC3)O4)ccc12
InChIInChI=1S/C26H23FN4O3S/c1-35(33)23-16-31(25-28-14-18(15-29-25)19-5-2-3-6-21(19)27)22-13-17(7-8-20(22)23)24(32)26-9-4-11-30(34-26)12-10-26/h2-3,5-8,13-16H,4,9-12H2,1H3
InChIKeyVDVDKMSOIDAXLS-UHFFFAOYSA-N
XLogP4.32
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone with MolForge

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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]-[(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]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 118676843
3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
CID 118671915
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide
CID 118671950
[1-[5-(2,6-difluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666196
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide
CID 118671651
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
CID 144998466

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone (CID 118676849) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone is CS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)C34CCCN(CC3)O4)ccc12.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone?
The InChIKey is VDVDKMSOIDAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-35(33)23-16-31(25-28-14-18(15-29-25)19-5-2-3-6-21(19)27)22-13-17(7-8-20(22)23)24(32)26-9-4-11-30(34-26)12-10-26/h2-3,5-8,13-16H,4,9-12H2,1H3.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone has a molecular weight of 490.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone is sourced from PubChem (CID 118676849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).