5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide

C28H27F3N6O3 — CID 59394010

About 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394010) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 59394010
• Molecular Formula: C28H27F3N6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: CC(C)NC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CC(C)NC5)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N6O3/c1-15(2)35-25(38)18-9-19(28(29,30)31)12-20(10-18)36-27(39)37-7-6-17-11-21(4-5-24(17)37)40-26-22-8-16(3)32-13-23(22)33-14-34-26/h4-7,9-12,14-16,32H,8,13H2,1-3H3,(H,35,38)(H,36,39)
• InChIKey: XRKZHUFHGKCFBW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?

The IUPAC name of 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394010) is 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide.

What is the SMILES notation for 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?

The canonical SMILES for 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(C)NC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CC(C)NC5)ccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?

The InChIKey is XRKZHUFHGKCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-15(2)35-25(38)18-9-19(28(29,30)31)12-20(10-18)36-27(39)37-7-6-17-11-21(4-5-24(17)37)40-26-22-8-16(3)32-13-23(22)33-14-34-26/h4-7,9-12,14-16,32H,8,13H2,1-3H3,(H,35,38)(H,36,39).

What are the key properties of 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide?

5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).