5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one

C₃₄H₂₉F₄N₃O₃S — CID 145445118

About 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one

5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one (PubChem CID 145445118) has the molecular formula C₃₄H₂₉F₄N₃O₃S and a molecular weight of 635.68 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
• PubChem CID: 145445118
• Molecular Formula: C₃₄H₂₉F₄N₃O₃S
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.19
• IUPAC Name: 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
• SMILES: COc1ccc(Cn2cc(-c3cc(C(F)F)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)ccc2=O)cc1F
• InChI: InChI=1S/C34H29F4N3O3S/c1-43-31-13-11-22(17-27(31)36)19-41-20-24(12-14-32(41)42)28-18-29(33(37)38)40-34(39-28)45-16-15-30(23-7-3-2-4-8-23)44-21-25-9-5-6-10-26(25)35/h2-14,17-18,20,30,33H,15-16,19,21H2,1H3
• InChIKey: DAVGFYPDSXKPHR-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one?

The IUPAC name of 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one (CID 145445118) is 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one.

What is the SMILES notation for 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one?

The canonical SMILES for 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one is COc1ccc(Cn2cc(-c3cc(C(F)F)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)ccc2=O)cc1F.

What is the InChIKey of 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one?

The InChIKey is DAVGFYPDSXKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N3O3S/c1-43-31-13-11-22(17-27(31)36)19-41-20-24(12-14-32(41)42)28-18-29(33(37)38)40-34(39-28)45-16-15-30(23-7-3-2-4-8-23)44-21-25-9-5-6-10-26(25)35/h2-14,17-18,20,30,33H,15-16,19,21H2,1H3.

What are the key properties of 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one?

5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one has a molecular weight of 635.68 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 145445118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145445118 — identifiers, structure, computed properties (public domain)

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