1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)

C30H35F9N6O8 — CID 117077717

About 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117077717) has the molecular formula C30H35F9N6O8 and a molecular weight of 778.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077717
• Molecular Formula: C30H35F9N6O8
• Molecular Weight: 778.63 g/mol
• Exact Mass: 778.24
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N6O2.3C2HF3O2/c1-28(2)11-12-30(17-18-7-6-8-21(13-18)32-5)24(31)27-22-10-9-19(14-23(22)29(3)4)20-15-25-26-16-20;3*3-2(4,5)1(6)7/h6-10,13-16H,11-12,17H2,1-5H3,(H,25,26)(H,27,31);3*(H,6,7)
• InChIKey: KNDJKGZHRUBRJQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 188.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid) (CID 117077717) is 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid) is COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is KNDJKGZHRUBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.3C2HF3O2/c1-28(2)11-12-30(17-18-7-6-8-21(13-18)32-5)24(31)27-22-10-9-19(14-23(22)29(3)4)20-15-25-26-16-20;3*3-2(4,5)1(6)7/h6-10,13-16H,11-12,17H2,1-5H3,(H,25,26)(H,27,31);3*(H,6,7).

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)?

1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 778.63 g/mol, XLogP of 5.65, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).