2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride

C17H22ClF4N4O2S+ — CID 123394196

IUPAC2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(=CN(C)c1cc(F)c[n+](O)c1)N(CC)C(=O)CCSCCC(F)(F)F
InChIInChI=1S/C17H22ClF4N4O2S/c1-3-26(15(27)4-6-29-7-5-17(20,21)22)14(16(18)23)11-24(2)13-8-12(19)9-25(28)10-13/h8-11,23,28H,3-7H2,1-2H3/q+1/b14-11?,23-16-
InChIKeyPYWRDQVDXWIPKT-BQPXGCQOSA-N
MW457.90 g/mol
LogP3.77
Rot. Bonds10

About 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride

2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride (PubChem CID 123394196) has the molecular formula C17H22ClF4N4O2S+ and a molecular weight of 457.90 g/mol. Its IUPAC name is 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride.

Molecular Properties

Compound Name2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride
PubChem CID123394196
Molecular FormulaC17H22ClF4N4O2S+
Molecular Weight457.90 g/mol
Exact Mass457.11
IUPAC Name2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(=CN(C)c1cc(F)c[n+](O)c1)N(CC)C(=O)CCSCCC(F)(F)F
InChIInChI=1S/C17H22ClF4N4O2S/c1-3-26(15(27)4-6-29-7-5-17(20,21)22)14(16(18)23)11-24(2)13-8-12(19)9-25(28)10-13/h8-11,23,28H,3-7H2,1-2H3/q+1/b14-11?,23-16-
InChIKeyPYWRDQVDXWIPKT-BQPXGCQOSA-N
XLogP3.77
TPSA71.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride?
The IUPAC name of 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride (CID 123394196) is 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride.
What is the SMILES notation for 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride?
The canonical SMILES for 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride is [H]/N=C(\Cl)C(=CN(C)c1cc(F)c[n+](O)c1)N(CC)C(=O)CCSCCC(F)(F)F.
What is the InChIKey of 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride?
The InChIKey is PYWRDQVDXWIPKT-BQPXGCQOSA-N. The full InChI is InChI=1S/C17H22ClF4N4O2S/c1-3-26(15(27)4-6-29-7-5-17(20,21)22)14(16(18)23)11-24(2)13-8-12(19)9-25(28)10-13/h8-11,23,28H,3-7H2,1-2H3/q+1/b14-11?,23-16-.
What are the key properties of 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride?
2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride has a molecular weight of 457.90 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride is sourced from PubChem (CID 123394196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).