6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

C28H23F3N4O3S — CID 158282579

About 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 158282579) has the molecular formula C28H23F3N4O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
• PubChem CID: 158282579
• Molecular Formula: C28H23F3N4O3S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.14
• IUPAC Name: 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
• SMILES: CN1C=CC(Cc2ccc(NC(=O)c3csc4cc(Oc5ccnc(CO)n5)ccc34)cc2C(F)(F)F)=CC1
• InChI: InChI=1S/C28H23F3N4O3S/c1-35-10-7-17(8-11-35)12-18-2-3-19(13-23(18)28(29,30)31)33-27(37)22-16-39-24-14-20(4-5-21(22)24)38-26-6-9-32-25(15-36)34-26/h2-10,13-14,16,36H,11-12,15H2,1H3,(H,33,37)
• InChIKey: GKJUFMDBUZUWLD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 158282579) is 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is CN1C=CC(Cc2ccc(NC(=O)c3csc4cc(Oc5ccnc(CO)n5)ccc34)cc2C(F)(F)F)=CC1.

What is the InChIKey of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?

The InChIKey is GKJUFMDBUZUWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3S/c1-35-10-7-17(8-11-35)12-18-2-3-19(13-23(18)28(29,30)31)33-27(37)22-16-39-24-14-20(4-5-21(22)24)38-26-6-9-32-25(15-36)34-26/h2-10,13-14,16,36H,11-12,15H2,1H3,(H,33,37).

What are the key properties of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?

6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methyl-2H-pyridin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 158282579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).