1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one

C34H28F2N4O5S — CID 138620807

IUPAC1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4ocnc4c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C34H28F2N4O5S/c1-22-15-29(26-17-28(36)33(41)40(19-26)18-23-11-12-32-30(16-23)37-21-45-32)39-34(38-22)46(42,43)14-13-31(24-7-3-2-4-8-24)44-20-25-9-5-6-10-27(25)35/h2-12,15-17,19,21,31H,13-14,18,20H2,1H3
InChIKeyXAIGQCHYKPAXDR-UHFFFAOYSA-N
MW642.68 g/mol
LogP6.20
Rot. Bonds11

About 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138620807) has the molecular formula C34H28F2N4O5S and a molecular weight of 642.68 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
PubChem CID138620807
Molecular FormulaC34H28F2N4O5S
Molecular Weight642.68 g/mol
Exact Mass642.17
IUPAC Name1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4ocnc4c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C34H28F2N4O5S/c1-22-15-29(26-17-28(36)33(41)40(19-26)18-23-11-12-32-30(16-23)37-21-45-32)39-34(38-22)46(42,43)14-13-31(24-7-3-2-4-8-24)44-20-25-9-5-6-10-27(25)35/h2-12,15-17,19,21,31H,13-14,18,20H2,1H3
InChIKeyXAIGQCHYKPAXDR-UHFFFAOYSA-N
XLogP6.20
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one (CID 138620807) is 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4ocnc4c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
The InChIKey is XAIGQCHYKPAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O5S/c1-22-15-29(26-17-28(36)33(41)40(19-26)18-23-11-12-32-30(16-23)37-21-45-32)39-34(38-22)46(42,43)14-13-31(24-7-3-2-4-8-24)44-20-25-9-5-6-10-27(25)35/h2-12,15-17,19,21,31H,13-14,18,20H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 642.68 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138620807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).