1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea

C17H11Cl2F6N7OS — CID 2767108

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea (PubChem CID 2767108) has the molecular formula C17H11Cl2F6N7OS and a molecular weight of 546.28 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea
• PubChem CID: 2767108
• Molecular Formula: C17H11Cl2F6N7OS
• Molecular Weight: 546.28 g/mol
• Exact Mass: 545.00
• IUPAC Name: 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea
• SMILES: Cn1c(NC(=O)NNc2ncc(C(F)(F)F)cc2Cl)cnc1Sc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C17H11Cl2F6N7OS/c1-32-11(6-28-15(32)34-13-10(19)3-8(5-27-13)17(23,24)25)29-14(33)31-30-12-9(18)2-7(4-26-12)16(20,21)22/h2-6H,1H3,(H,26,30)(H2,29,31,33)
• InChIKey: WFVVZDCIWGTJML-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.28
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea?

The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea (CID 2767108) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea.

What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea?

The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea is Cn1c(NC(=O)NNc2ncc(C(F)(F)F)cc2Cl)cnc1Sc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea?

The InChIKey is WFVVZDCIWGTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F6N7OS/c1-32-11(6-28-15(32)34-13-10(19)3-8(5-27-13)17(23,24)25)29-14(33)31-30-12-9(18)2-7(4-26-12)16(20,21)22/h2-6H,1H3,(H,26,30)(H2,29,31,33).

What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea?

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea has a molecular weight of 546.28 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea is sourced from PubChem (CID 2767108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).