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

C26H23F3N6O3 — CID 59394545

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

N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide (PubChem CID 59394545) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
• PubChem CID: 59394545
• Molecular Formula: C26H23F3N6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
• SMILES: CNC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CC(C)NC5)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H23F3N6O3/c1-14-7-20-21(12-31-14)32-13-33-24(20)38-19-3-4-22-15(10-19)5-6-35(22)25(37)34-18-9-16(23(36)30-2)8-17(11-18)26(27,28)29/h3-6,8-11,13-14,31H,7,12H2,1-2H3,(H,30,36)(H,34,37)
• InChIKey: VNKWLAPGWJDITN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide (CID 59394545) is N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide.

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

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

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

The InChIKey is VNKWLAPGWJDITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-14-7-20-21(12-31-14)32-13-33-24(20)38-19-3-4-22-15(10-19)5-6-35(22)25(37)34-18-9-16(23(36)30-2)8-17(11-18)26(27,28)29/h3-6,8-11,13-14,31H,7,12H2,1-2H3,(H,30,36)(H,34,37).

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

N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide is sourced from PubChem (CID 59394545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).