N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

C25H23ClF4N6O3 — CID 46864764

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 46864764) has the molecular formula C25H23ClF4N6O3 and a molecular weight of 566.94 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 46864764
• Molecular Formula: C25H23ClF4N6O3
• Molecular Weight: 566.94 g/mol
• Exact Mass: 566.15
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22ClFN6O.C2HF3O2/c1-32-20-12-17(9-10-19(20)30-13-21(24)26-14-30)27-23-28-22-18(4-2-3-11-31(22)29-23)15-5-7-16(25)8-6-15;3-2(4,5)1(6)7/h5-10,12-14,18H,2-4,11H2,1H3,(H,27,29);(H,6,7)
• InChIKey: DANNXMXUVUEYMY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.94
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (CID 46864764) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is DANNXMXUVUEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O.C2HF3O2/c1-32-20-12-17(9-10-19(20)30-13-21(24)26-14-30)27-23-28-22-18(4-2-3-11-31(22)29-23)15-5-7-16(25)8-6-15;3-2(4,5)1(6)7/h5-10,12-14,18H,2-4,11H2,1H3,(H,27,29);(H,6,7).

What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 566.94 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46864764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).