[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone

C25H23FN4O3S — CID 118666435

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CCC[C@H](O)C3)ccc12
InChIInChI=1S/C25H23FN4O3S/c1-34(33)23-15-30(25-27-12-17(13-28-25)19-6-2-3-7-21(19)26)22-11-16(8-9-20(22)23)24(32)29-10-4-5-18(31)14-29/h2-3,6-9,11-13,15,18,31H,4-5,10,14H2,1H3/t18-,34?/m0/s1
InChIKeyWCGPOHFBBHYSSM-HHVMLXBWSA-N
MW478.55 g/mol
LogP3.56
Rot. Bonds4

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 118666435) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID118666435
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CCC[C@H](O)C3)ccc12
InChIInChI=1S/C25H23FN4O3S/c1-34(33)23-15-30(25-27-12-17(13-28-25)19-6-2-3-7-21(19)26)22-11-16(8-9-20(22)23)24(32)29-10-4-5-18(31)14-29/h2-3,6-9,11-13,15,18,31H,4-5,10,14H2,1H3/t18-,34?/m0/s1
InChIKeyWCGPOHFBBHYSSM-HHVMLXBWSA-N
XLogP3.56
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 118666435) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is CS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CCC[C@H](O)C3)ccc12.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is WCGPOHFBBHYSSM-HHVMLXBWSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-34(33)23-15-30(25-27-12-17(13-28-25)19-6-2-3-7-21(19)26)22-11-16(8-9-20(22)23)24(32)29-10-4-5-18(31)14-29/h2-3,6-9,11-13,15,18,31H,4-5,10,14H2,1H3/t18-,34?/m0/s1.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 478.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 118666435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).