2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C₂₅H₂₆F₆N₆O₆ — CID 117077825

About 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077825) has the molecular formula C₂₅H₂₆F₆N₆O₆ and a molecular weight of 620.51 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077825
• Molecular Formula: C₂₅H₂₆F₆N₆O₆
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.18
• IUPAC Name: 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CC(=O)Nc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6O2.2C2HF3O2/c1-27(2)14-20(28)25-19-5-3-4-15(10-19)11-22-21(29)26-18-8-6-16(7-9-18)17-12-23-24-13-17;2*3-2(4,5)1(6)7/h3-10,12-13H,11,14H2,1-2H3,(H,23,24)(H,25,28)(H2,22,26,29);2*(H,6,7)
• InChIKey: CKTQTWOMLQQDSN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 176.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117077825) is 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)Nc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CKTQTWOMLQQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.2C2HF3O2/c1-27(2)14-20(28)25-19-5-3-4-15(10-19)11-22-21(29)26-18-8-6-16(7-9-18)17-12-23-24-13-17;2*3-2(4,5)1(6)7/h3-10,12-13H,11,14H2,1-2H3,(H,23,24)(H,25,28)(H2,22,26,29);2*(H,6,7).

What are the key properties of 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 620.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117077825 — identifiers, structure, computed properties (public domain)

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