1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone

C27H27F3N2OS — CID 147524716

IUPAC1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone
SMILESCSC1[C@H](C)CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H27F3N2OS/c1-15-11-17(12-16(2)27(15)34-3)19-9-10-31-14-18(19)13-24(33)23-8-7-22(30)26(32-23)25-20(28)5-4-6-21(25)29/h4-10,14-17,27H,11-13H2,1-3H3/t15-,16+,17?,27?
InChIKeyFLVXEPGTIBVJLY-ZJONYAKMSA-N
MW484.59 g/mol
LogP6.87
Rot. Bonds6

About 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone

1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone (PubChem CID 147524716) has the molecular formula C27H27F3N2OS and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone
PubChem CID147524716
Molecular FormulaC27H27F3N2OS
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone
SMILESCSC1[C@H](C)CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H27F3N2OS/c1-15-11-17(12-16(2)27(15)34-3)19-9-10-31-14-18(19)13-24(33)23-8-7-22(30)26(32-23)25-20(28)5-4-6-21(25)29/h4-10,14-17,27H,11-13H2,1-3H3/t15-,16+,17?,27?
InChIKeyFLVXEPGTIBVJLY-ZJONYAKMSA-N
XLogP6.87
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone (CID 147524716) is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone is CSC1[C@H](C)CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is FLVXEPGTIBVJLY-ZJONYAKMSA-N. The full InChI is InChI=1S/C27H27F3N2OS/c1-15-11-17(12-16(2)27(15)34-3)19-9-10-31-14-18(19)13-24(33)23-8-7-22(30)26(32-23)25-20(28)5-4-6-21(25)29/h4-10,14-17,27H,11-13H2,1-3H3/t15-,16+,17?,27?.
What are the key properties of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone?
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 484.59 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 147524716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).