N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

C26H27F3N4O6 — CID 117076011

About N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076011) has the molecular formula C26H27F3N4O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117076011
• Molecular Formula: C26H27F3N4O6
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3C)cc1C(=O)N(C)C)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N4O4.C2HF3O2/c1-14-20(12-25-27-14)15-5-7-21(19(11-15)24(30)28(2)3)26-23(29)17-9-16-10-18(31-4)6-8-22(16)32-13-17;3-2(4,5)1(6)7/h5-8,10-12,17H,9,13H2,1-4H3,(H,25,27)(H,26,29);(H,6,7)
• InChIKey: IZSVYTUCJFQUIH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117076011) is N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3C)cc1C(=O)N(C)C)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IZSVYTUCJFQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.C2HF3O2/c1-14-20(12-25-27-14)15-5-7-21(19(11-15)24(30)28(2)3)26-23(29)17-9-16-10-18(31-4)6-8-22(16)32-13-17;3-2(4,5)1(6)7/h5-8,10-12,17H,9,13H2,1-4H3,(H,25,27)(H,26,29);(H,6,7).

What are the key properties of N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylcarbamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).