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

C25H24FN3O — CID 158384934

IUPAC2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CN(c2ncccc2F)CC1
InChIInChI=1S/C25H24FN3O/c1-17-10-13-29(25-23(26)4-3-11-28-25)16-22(17)20-7-5-19(6-8-20)14-24(30)21-9-12-27-15-18(21)2/h3-9,11-12,15H,10,13-14,16H2,1-2H3
InChIKeyQVUUNNGFHGYJAE-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.03
Rot. Bonds5

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

2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone (PubChem CID 158384934) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
PubChem CID158384934
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CN(c2ncccc2F)CC1
InChIInChI=1S/C25H24FN3O/c1-17-10-13-29(25-23(26)4-3-11-28-25)16-22(17)20-7-5-19(6-8-20)14-24(30)21-9-12-27-15-18(21)2/h3-9,11-12,15H,10,13-14,16H2,1-2H3
InChIKeyQVUUNNGFHGYJAE-UHFFFAOYSA-N
XLogP5.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
The IUPAC name of 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone (CID 158384934) is 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone is CC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CN(c2ncccc2F)CC1.
What is the InChIKey of 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
The InChIKey is QVUUNNGFHGYJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-17-10-13-29(25-23(26)4-3-11-28-25)16-22(17)20-7-5-19(6-8-20)14-24(30)21-9-12-27-15-18(21)2/h3-9,11-12,15H,10,13-14,16H2,1-2H3.
What are the key properties of 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone has a molecular weight of 401.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 158384934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).