[[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

IUPAC[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino] (1E)-N-(1-fluoroethenyl)prop-2-enimidothioate
SMILESC=C/C(=N\C(=C)F)SNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=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+
InChIKeyLDQBZKFNTMPBPG-WGOQTCKBSA-N
MW503.91 g/mol
LogP5.44
Rot. Bonds8

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 CID153335620
Molecular FormulaC20H18ClF4N5O2S
Molecular Weight503.91 g/mol
Exact Mass503.08
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
SMILESC=C/C(=N\C(=C)F)SNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=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+
InChIKeyLDQBZKFNTMPBPG-WGOQTCKBSA-N
XLogP5.44
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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).