2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C24H24F2N4OS — CID 45217120

IUPAC2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cnc(SCc2cccnc2)nc1C1CCCN(C(=O)Cc2cccc(F)c2F)C1
InChIInChI=1S/C24H24F2N4OS/c1-16-12-28-24(32-15-17-5-3-9-27-13-17)29-23(16)19-7-4-10-30(14-19)21(31)11-18-6-2-8-20(25)22(18)26/h2-3,5-6,8-9,12-13,19H,4,7,10-11,14-15H2,1H3
InChIKeyQNCDZQNQWTYWDA-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.70
Rot. Bonds6

About 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 45217120) has the molecular formula C24H24F2N4OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID45217120
Molecular FormulaC24H24F2N4OS
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cnc(SCc2cccnc2)nc1C1CCCN(C(=O)Cc2cccc(F)c2F)C1
InChIInChI=1S/C24H24F2N4OS/c1-16-12-28-24(32-15-17-5-3-9-27-13-17)29-23(16)19-7-4-10-30(14-19)21(31)11-18-6-2-8-20(25)22(18)26/h2-3,5-6,8-9,12-13,19H,4,7,10-11,14-15H2,1H3
InChIKeyQNCDZQNQWTYWDA-UHFFFAOYSA-N
XLogP4.70
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42433050
1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45238930
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 42166657
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
CID 42210971
2-(2,3-difluorophenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70747806
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426
1-[3-[3-(3-methylphenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 110255017
(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 42406488
(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
2-(2,3-difluorophenyl)-1-(3-pyridin-4-ylazetidin-1-yl)ethanone
CID 56911803
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 45217120) is 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1cnc(SCc2cccnc2)nc1C1CCCN(C(=O)Cc2cccc(F)c2F)C1.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is QNCDZQNQWTYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4OS/c1-16-12-28-24(32-15-17-5-3-9-27-13-17)29-23(16)19-7-4-10-30(14-19)21(31)11-18-6-2-8-20(25)22(18)26/h2-3,5-6,8-9,12-13,19H,4,7,10-11,14-15H2,1H3.
What are the key properties of 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45217120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).