2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid

C21H17BrF5N5O3 — CID 144721010

About 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid

2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid (PubChem CID 144721010) has the molecular formula C21H17BrF5N5O3 and a molecular weight of 562.29 g/mol. Its IUPAC name is 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
• PubChem CID: 144721010
• Molecular Formula: C21H17BrF5N5O3
• Molecular Weight: 562.29 g/mol
• Exact Mass: 561.04
• IUPAC Name: 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
• SMILES: Cn1nc(C(F)(F)C(=O)O)cc1-c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C21H17BrF5N5O3/c1-31-15(9-18(30-31)20(23,24)19(33)34)14-7-4-12(22)8-16(14)32(29)17(10-28)11-2-5-13(6-3-11)35-21(25,26)27/h2-10H,28-29H2,1H3,(H,33,34)/b17-10-
• InChIKey: SWZWXAHCMXKPFI-YVLHZVERSA-N
• XLogP: 4.56
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.29
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

The IUPAC name of 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid (CID 144721010) is 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid is Cn1nc(C(F)(F)C(=O)O)cc1-c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

The InChIKey is SWZWXAHCMXKPFI-YVLHZVERSA-N. The full InChI is InChI=1S/C21H17BrF5N5O3/c1-31-15(9-18(30-31)20(23,24)19(33)34)14-7-4-12(22)8-16(14)32(29)17(10-28)11-2-5-13(6-3-11)35-21(25,26)27/h2-10H,28-29H2,1H3,(H,33,34)/b17-10-.

What are the key properties of 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid has a molecular weight of 562.29 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 144721010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).