1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide

C31H17F5N4O3S — CID 56668352

IUPAC1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3scc(-c4ccc(C(F)(F)F)cc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H17F5N4O3S/c32-19-7-10-21(11-8-19)40-13-1-2-22(30(40)42)27(41)39-20-9-12-25(24(33)14-20)43-28-26-23(15-44-29(26)38-16-37-28)17-3-5-18(6-4-17)31(34,35)36/h1-16H,(H,39,41)
InChIKeySRIFBRWAUXUFEW-UHFFFAOYSA-N
MW620.56 g/mol
LogP7.85
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide

1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide (PubChem CID 56668352) has the molecular formula C31H17F5N4O3S and a molecular weight of 620.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
PubChem CID56668352
Molecular FormulaC31H17F5N4O3S
Molecular Weight620.56 g/mol
Exact Mass620.09
IUPAC Name1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3scc(-c4ccc(C(F)(F)F)cc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H17F5N4O3S/c32-19-7-10-21(11-8-19)40-13-1-2-22(30(40)42)27(41)39-20-9-12-25(24(33)14-20)43-28-26-23(15-44-29(26)38-16-37-28)17-3-5-18(6-4-17)31(34,35)36/h1-16H,(H,39,41)
InChIKeySRIFBRWAUXUFEW-UHFFFAOYSA-N
XLogP7.85
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
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CID 56661502
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CID 56657970
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CID 56668351
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CID 145965843
1-N'-[3-fluoro-4-[6-(2-methoxyethylcarbamoyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 145966320

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide (CID 56668352) is 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide is O=C(Nc1ccc(Oc2ncnc3scc(-c4ccc(C(F)(F)F)cc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is SRIFBRWAUXUFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F5N4O3S/c32-19-7-10-21(11-8-19)40-13-1-2-22(30(40)42)27(41)39-20-9-12-25(24(33)14-20)43-28-26-23(15-44-29(26)38-16-37-28)17-3-5-18(6-4-17)31(34,35)36/h1-16H,(H,39,41).
What are the key properties of 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 620.56 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-fluoro-4-[5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 56668352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).