1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone

C24H21F2N3O — CID 58110522

IUPAC1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone
SMILESCC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(c2ncccn2)CC1
InChIInChI=1S/C24H21F2N3O/c1-16-10-13-29(24-27-11-3-12-28-24)15-19(16)18-8-6-17(7-9-18)14-22(30)23-20(25)4-2-5-21(23)26/h2-9,11-12H,10,13-15H2,1H3
InChIKeyVWMCLOPAYCUVGQ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.86
Rot. Bonds5

About 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone

1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone (PubChem CID 58110522) has the molecular formula C24H21F2N3O and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone
PubChem CID58110522
Molecular FormulaC24H21F2N3O
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone
SMILESCC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(c2ncccn2)CC1
InChIInChI=1S/C24H21F2N3O/c1-16-10-13-29(24-27-11-3-12-28-24)15-19(16)18-8-6-17(7-9-18)14-22(30)23-20(25)4-2-5-21(23)26/h2-9,11-12H,10,13-15H2,1H3
InChIKeyVWMCLOPAYCUVGQ-UHFFFAOYSA-N
XLogP4.86
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone (CID 58110522) is 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone is CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)cc2)CN(c2ncccn2)CC1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone?
The InChIKey is VWMCLOPAYCUVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O/c1-16-10-13-29(24-27-11-3-12-28-24)15-19(16)18-8-6-17(7-9-18)14-22(30)23-20(25)4-2-5-21(23)26/h2-9,11-12H,10,13-15H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone?
1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone has a molecular weight of 405.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[4-(4-methyl-1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone is sourced from PubChem (CID 58110522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).