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

C20H19FN6O — CID 58110483

IUPAC1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(c2nn[nH]n2)CC1
InChIInChI=1S/C20H19FN6O/c1-13-7-9-27(20-23-25-26-24-20)12-17(13)15-4-2-14(3-5-15)10-19(28)16-6-8-22-11-18(16)21/h2-6,8,11H,7,9-10,12H2,1H3,(H,23,24,25,26)
InChIKeyLWYAHTFFRHYVNE-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.84
Rot. Bonds5

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

1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone (PubChem CID 58110483) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
PubChem CID58110483
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(c2nn[nH]n2)CC1
InChIInChI=1S/C20H19FN6O/c1-13-7-9-27(20-23-25-26-24-20)12-17(13)15-4-2-14(3-5-15)10-19(28)16-6-8-22-11-18(16)21/h2-6,8,11H,7,9-10,12H2,1H3,(H,23,24,25,26)
InChIKeyLWYAHTFFRHYVNE-UHFFFAOYSA-N
XLogP2.84
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone (CID 58110483) is 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone is CC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(c2nn[nH]n2)CC1.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone?
The InChIKey is LWYAHTFFRHYVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-13-7-9-27(20-23-25-26-24-20)12-17(13)15-4-2-14(3-5-15)10-19(28)16-6-8-22-11-18(16)21/h2-6,8,11H,7,9-10,12H2,1H3,(H,23,24,25,26).
What are the key properties of 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone?
1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone has a molecular weight of 378.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone is sourced from PubChem (CID 58110483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).