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

IUPAC5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)F)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)ccc2=O)cc1F
InChIInChI=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
InChIKeyDAVGFYPDSXKPHR-UHFFFAOYSA-N
MW635.68 g/mol
LogP8.02
Rot. Bonds13

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 Name5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
PubChem CID145445118
Molecular FormulaC34H29F4N3O3S
Molecular Weight635.68 g/mol
Exact Mass635.19
IUPAC Name5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)F)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)ccc2=O)cc1F
InChIInChI=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
InChIKeyDAVGFYPDSXKPHR-UHFFFAOYSA-N
XLogP8.02
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).