6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

C20H12F4N4O2S — CID 24763206

IUPAC6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESNc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)csc3c2)n1
InChIInChI=1S/C20H12F4N4O2S/c21-15-4-1-10(7-14(15)20(22,23)24)27-18(29)13-9-31-16-8-11(2-3-12(13)16)30-17-5-6-26-19(25)28-17/h1-9H,(H,27,29)(H2,25,26,28)
InChIKeyDYVDUVPHFIEHCI-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.48
Rot. Bonds4

About 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24763206) has the molecular formula C20H12F4N4O2S and a molecular weight of 448.40 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24763206
Molecular FormulaC20H12F4N4O2S
Molecular Weight448.40 g/mol
Exact Mass448.06
IUPAC Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESNc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)csc3c2)n1
InChIInChI=1S/C20H12F4N4O2S/c21-15-4-1-10(7-14(15)20(22,23)24)27-18(29)13-9-31-16-8-11(2-3-12(13)16)30-17-5-6-26-19(25)28-17/h1-9H,(H,27,29)(H2,25,26,28)
InChIKeyDYVDUVPHFIEHCI-UHFFFAOYSA-N
XLogP5.48
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24763206) is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)csc3c2)n1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is DYVDUVPHFIEHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O2S/c21-15-4-1-10(7-14(15)20(22,23)24)27-18(29)13-9-31-16-8-11(2-3-12(13)16)30-17-5-6-26-19(25)28-17/h1-9H,(H,27,29)(H2,25,26,28).
What are the key properties of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 448.40 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24763206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).