N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C26H26ClF6N7O5 — CID 161265217

About N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 161265217) has the molecular formula C26H26ClF6N7O5 and a molecular weight of 665.98 g/mol. Its IUPAC name is N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161265217
• Molecular Formula: C26H26ClF6N7O5
• Molecular Weight: 665.98 g/mol
• Exact Mass: 665.16
• IUPAC Name: N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)NCCOC[C@H](C)N)c(Cl)c3)n2C)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25ClF3N7O3.C2HF3O2/c1-4-8-35-12-17(20(33-35)24(26,27)28)19-11-31-21(34(19)3)23(37)32-15-5-6-16(18(25)10-15)22(36)30-7-9-38-13-14(2)29;3-2(4,5)1(6)7/h1,5-6,10-12,14H,7-9,13,29H2,2-3H3,(H,30,36)(H,32,37);(H,6,7)/t14-;/m0./s1
• InChIKey: OJNBMWSEUBCJER-UQKRIMTDSA-N
• XLogP: 3.57
• TPSA: 166.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.98
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 161265217) is N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)NCCOC[C@H](C)N)c(Cl)c3)n2C)c(C(F)(F)F)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OJNBMWSEUBCJER-UQKRIMTDSA-N. The full InChI is InChI=1S/C24H25ClF3N7O3.C2HF3O2/c1-4-8-35-12-17(20(33-35)24(26,27)28)19-11-31-21(34(19)3)23(37)32-15-5-6-16(18(25)10-15)22(36)30-7-9-38-13-14(2)29;3-2(4,5)1(6)7/h1,5-6,10-12,14H,7-9,13,29H2,2-3H3,(H,30,36)(H,32,37);(H,6,7)/t14-;/m0./s1.

What are the key properties of N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.98 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2S)-2-aminopropoxy]ethylcarbamoyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161265217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).