6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one

C22H20F2N4O — CID 137478291

IUPAC6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one
SMILESCCC(CC)(c1ncn[nH]1)c1ccc(-c2ccc3cc(F)cc(F)c3c2)[nH]c1=O
InChIInChI=1S/C22H20F2N4O/c1-3-22(4-2,21-25-12-26-28-21)17-7-8-19(27-20(17)29)14-6-5-13-9-15(23)11-18(24)16(13)10-14/h5-12H,3-4H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyKIDOIHYOBDTHRH-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.70
Rot. Bonds5

About 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one

6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one (PubChem CID 137478291) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one
PubChem CID137478291
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one
SMILESCCC(CC)(c1ncn[nH]1)c1ccc(-c2ccc3cc(F)cc(F)c3c2)[nH]c1=O
InChIInChI=1S/C22H20F2N4O/c1-3-22(4-2,21-25-12-26-28-21)17-7-8-19(27-20(17)29)14-6-5-13-9-15(23)11-18(24)16(13)10-14/h5-12H,3-4H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyKIDOIHYOBDTHRH-UHFFFAOYSA-N
XLogP4.70
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one?
The IUPAC name of 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one (CID 137478291) is 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one is CCC(CC)(c1ncn[nH]1)c1ccc(-c2ccc3cc(F)cc(F)c3c2)[nH]c1=O.
What is the InChIKey of 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one?
The InChIKey is KIDOIHYOBDTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-3-22(4-2,21-25-12-26-28-21)17-7-8-19(27-20(17)29)14-6-5-13-9-15(23)11-18(24)16(13)10-14/h5-12H,3-4H2,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one?
6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one has a molecular weight of 394.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137478291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).