[6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium

C26H23ClF3N9O3 — CID 163860048

About [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium

[6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium (PubChem CID 163860048) has the molecular formula C26H23ClF3N9O3 and a molecular weight of 601.98 g/mol. Its IUPAC name is [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium.

Molecular Properties

• Compound Name: [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium
• PubChem CID: 163860048
• Molecular Formula: C26H23ClF3N9O3
• Molecular Weight: 601.98 g/mol
• Exact Mass: 601.16
• IUPAC Name: [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium
• SMILES: Cn1c(-c2cn(-c3ccc([NH2+][O-])cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2C3CNCC32)c(Cl)c1
• InChI: InChI=1S/C26H23ClF3N9O3/c1-38-19(17-11-39(36-22(17)26(28,29)30)20-5-3-13(37-42)7-32-20)10-33-23(38)25(41)34-12-2-4-14(18(27)6-12)24(40)35-21-15-8-31-9-16(15)21/h2-7,10-11,15-16,21,31H,8-9,37H2,1H3,(H,34,41)(H,35,40)
• InChIKey: PBSFBNPFWBGNRG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 158.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.98
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium?

The IUPAC name of [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium (CID 163860048) is [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium.

What is the SMILES notation for [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium?

The canonical SMILES for [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium is Cn1c(-c2cn(-c3ccc([NH2+][O-])cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2C3CNCC32)c(Cl)c1.

What is the InChIKey of [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium?

The InChIKey is PBSFBNPFWBGNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N9O3/c1-38-19(17-11-39(36-22(17)26(28,29)30)20-5-3-13(37-42)7-32-20)10-33-23(38)25(41)34-12-2-4-14(18(27)6-12)24(40)35-21-15-8-31-9-16(15)21/h2-7,10-11,15-16,21,31H,8-9,37H2,1H3,(H,34,41)(H,35,40).

What are the key properties of [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium?

[6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium has a molecular weight of 601.98 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-[[4-(3-azabicyclo[3.1.0]hexan-6-ylcarbamoyl)-3-chlorophenyl]carbamoyl]-3-methylimidazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-oxidoazanium is sourced from PubChem (CID 163860048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).