3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one

C33H30F2N4O4S — CID 166060730

IUPAC3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one
SMILESCOc1cc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CCC(Cc4ccccc4F)c4ccccc4)n3)cc(F)c2=O)ccn1
InChIInChI=1S/C33H30F2N4O4S/c1-22-16-30(27-19-29(35)32(40)39(21-27)20-23-12-14-36-31(17-23)43-2)38-33(37-22)44(41,42)15-13-25(24-8-4-3-5-9-24)18-26-10-6-7-11-28(26)34/h3-12,14,16-17,19,21,25H,13,15,18,20H2,1-2H3
InChIKeyRZAUNBXWQVXSTK-UHFFFAOYSA-N
MW616.69 g/mol
LogP5.53
Rot. Bonds11

About 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one

3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one (PubChem CID 166060730) has the molecular formula C33H30F2N4O4S and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one
PubChem CID166060730
Molecular FormulaC33H30F2N4O4S
Molecular Weight616.69 g/mol
Exact Mass616.20
IUPAC Name3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one
SMILESCOc1cc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CCC(Cc4ccccc4F)c4ccccc4)n3)cc(F)c2=O)ccn1
InChIInChI=1S/C33H30F2N4O4S/c1-22-16-30(27-19-29(35)32(40)39(21-27)20-23-12-14-36-31(17-23)43-2)38-33(37-22)44(41,42)15-13-25(24-8-4-3-5-9-24)18-26-10-6-7-11-28(26)34/h3-12,14,16-17,19,21,25H,13,15,18,20H2,1-2H3
InChIKeyRZAUNBXWQVXSTK-UHFFFAOYSA-N
XLogP5.53
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one?
The IUPAC name of 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one (CID 166060730) is 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one?
The canonical SMILES for 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one is COc1cc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CCC(Cc4ccccc4F)c4ccccc4)n3)cc(F)c2=O)ccn1.
What is the InChIKey of 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one?
The InChIKey is RZAUNBXWQVXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O4S/c1-22-16-30(27-19-29(35)32(40)39(21-27)20-23-12-14-36-31(17-23)43-2)38-33(37-22)44(41,42)15-13-25(24-8-4-3-5-9-24)18-26-10-6-7-11-28(26)34/h3-12,14,16-17,19,21,25H,13,15,18,20H2,1-2H3.
What are the key properties of 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one?
3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one has a molecular weight of 616.69 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[4-(2-fluorophenyl)-3-phenylbutyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(2-methoxy-4-pyridinyl)methyl]pyridin-2-one is sourced from PubChem (CID 166060730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).