[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate

C20H18ClF4N5O2S — CID 153335620

About [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate

[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate (PubChem CID 153335620) has the molecular formula C20H18ClF4N5O2S and a molecular weight of 503.91 g/mol. Its IUPAC name is [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate.

Molecular Properties

• Compound Name: [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate
• PubChem CID: 153335620
• Molecular Formula: C20H18ClF4N5O2S
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.08
• IUPAC Name: [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate
• SMILES: C=C/C(=N\C(=C)F)SNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
• InChI: InChI=1S/C20H18ClF4N5O2S/c1-3-16(26-12(2)22)33-29-18(31)13-4-5-14(27-17(13)21)30-10-6-15(28-30)32-11-9-19(7-8-19)20(23,24)25/h3-6,10H,1-2,7-9,11H2,(H,29,31)/b26-16+
• InChIKey: LDQBZKFNTMPBPG-WGOQTCKBSA-N
• XLogP: 5.44
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate?

The IUPAC name of [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate (CID 153335620) is [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate.

What is the SMILES notation for [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate?

The canonical SMILES for [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate is C=C/C(=N\C(=C)F)SNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.

What is the InChIKey of [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate?

The InChIKey is LDQBZKFNTMPBPG-WGOQTCKBSA-N. The full InChI is InChI=1S/C20H18ClF4N5O2S/c1-3-16(26-12(2)22)33-29-18(31)13-4-5-14(27-17(13)21)30-10-6-15(28-30)32-11-9-19(7-8-19)20(23,24)25/h3-6,10H,1-2,7-9,11H2,(H,29,31)/b26-16+.

What are the key properties of [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate?

[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate has a molecular weight of 503.91 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate is sourced from PubChem (CID 153335620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).