[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate

C22H19F3N4O3S — CID 178081468

IUPAC[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
SMILES[H]/N=C(/NC(=O)c1cc(=O)n(C)cc1-c1cc(C(F)(F)F)ccc1OC)S/C(C#CC1CC1)=N/[H]
InChIInChI=1S/C22H19F3N4O3S/c1-29-11-16(14-9-13(22(23,24)25)6-7-17(14)32-2)15(10-19(29)30)20(31)28-21(27)33-18(26)8-5-12-3-4-12/h6-7,9-12,26H,3-4H2,1-2H3,(H2,27,28,31)/b26-18+
InChIKeyWQCSWPPDFXLPCO-NLRVBDNBSA-N
MW476.48 g/mol
LogP3.87
Rot. Bonds3

About [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate

[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate (PubChem CID 178081468) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate.

Molecular Properties

Compound Name[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
PubChem CID178081468
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
SMILES[H]/N=C(/NC(=O)c1cc(=O)n(C)cc1-c1cc(C(F)(F)F)ccc1OC)S/C(C#CC1CC1)=N/[H]
InChIInChI=1S/C22H19F3N4O3S/c1-29-11-16(14-9-13(22(23,24)25)6-7-17(14)32-2)15(10-19(29)30)20(31)28-21(27)33-18(26)8-5-12-3-4-12/h6-7,9-12,26H,3-4H2,1-2H3,(H2,27,28,31)/b26-18+
InChIKeyWQCSWPPDFXLPCO-NLRVBDNBSA-N
XLogP3.87
TPSA108.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
The IUPAC name of [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate (CID 178081468) is [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate.
What is the SMILES notation for [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
The canonical SMILES for [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate is [H]/N=C(/NC(=O)c1cc(=O)n(C)cc1-c1cc(C(F)(F)F)ccc1OC)S/C(C#CC1CC1)=N/[H].
What is the InChIKey of [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
The InChIKey is WQCSWPPDFXLPCO-NLRVBDNBSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-29-11-16(14-9-13(22(23,24)25)6-7-17(14)32-2)15(10-19(29)30)20(31)28-21(27)33-18(26)8-5-12-3-4-12/h6-7,9-12,26H,3-4H2,1-2H3,(H2,27,28,31)/b26-18+.
What are the key properties of [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate has a molecular weight of 476.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate is sourced from PubChem (CID 178081468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).