2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol

C23H19ClF3N5OS — CID 163934804

About 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol

2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol (PubChem CID 163934804) has the molecular formula C23H19ClF3N5OS and a molecular weight of 505.95 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol.

Molecular Properties

• Compound Name: 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol
• PubChem CID: 163934804
• Molecular Formula: C23H19ClF3N5OS
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.10
• IUPAC Name: 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol
• SMILES: Cn1cc(-c2cc(Oc3ccc(NCNc4ccc(Cl)c(C(F)(F)F)c4)c(S)c3)ccn2)cn1
• InChI: InChI=1S/C23H19ClF3N5OS/c1-32-12-14(11-31-32)21-9-17(6-7-28-21)33-16-3-5-20(22(34)10-16)30-13-29-15-2-4-19(24)18(8-15)23(25,26)27/h2-12,29-30,34H,13H2,1H3
• InChIKey: RLTWZGDZAKDCNY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 64.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol?

The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol (CID 163934804) is 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol.

What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol?

The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol is Cn1cc(-c2cc(Oc3ccc(NCNc4ccc(Cl)c(C(F)(F)F)c4)c(S)c3)ccn2)cn1.

What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol?

The InChIKey is RLTWZGDZAKDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5OS/c1-32-12-14(11-31-32)21-9-17(6-7-28-21)33-16-3-5-20(22(34)10-16)30-13-29-15-2-4-19(24)18(8-15)23(25,26)27/h2-12,29-30,34H,13H2,1H3.

What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol?

2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol has a molecular weight of 505.95 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol is sourced from PubChem (CID 163934804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).