N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C27H32F3N5O5 — CID 46900592

About N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46900592) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46900592
• Molecular Formula: C27H32F3N5O5
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O3.C2HF3O2/c1-4-32-21-7-5-18-14-26-23(12-19(18)11-21)25(31)29-22-8-6-17(20-15-27-28-16-20)13-24(22)33-10-9-30(2)3;3-2(4,5)1(6)7/h5-8,11,13,15-16,23,26H,4,9-10,12,14H2,1-3H3,(H,27,28)(H,29,31);(H,6,7)
• InChIKey: UJUFFQZQYHHVMA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 128.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 46900592) is N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is CCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UJUFFQZQYHHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C2HF3O2/c1-4-32-21-7-5-18-14-26-23(12-19(18)11-21)25(31)29-22-8-6-17(20-15-27-28-16-20)13-24(22)33-10-9-30(2)3;3-2(4,5)1(6)7/h5-8,11,13,15-16,23,26H,4,9-10,12,14H2,1-3H3,(H,27,28)(H,29,31);(H,6,7).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.58 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46900592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).