6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C18H20F4N6O4S — CID 154993484

IUPAC6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1nc(OCC(F)(F)F)c(C(=O)Nc2ncsc2C)cc1F
InChIInChI=1S/C18H20F4N6O4S/c1-4-28(9-30)13(6-29)26-27(3)15-12(19)5-11(17(25-15)32-7-18(20,21)22)16(31)24-14-10(2)33-8-23-14/h5,8-9,29H,4,6-7H2,1-3H3,(H,24,31)/b26-13-
InChIKeyWENHTHANAIYHBJ-ZMFRSBBQSA-N
MW492.46 g/mol
LogP2.40
Rot. Bonds9

About 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 154993484) has the molecular formula C18H20F4N6O4S and a molecular weight of 492.46 g/mol. Its IUPAC name is 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID154993484
Molecular FormulaC18H20F4N6O4S
Molecular Weight492.46 g/mol
Exact Mass492.12
IUPAC Name6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1nc(OCC(F)(F)F)c(C(=O)Nc2ncsc2C)cc1F
InChIInChI=1S/C18H20F4N6O4S/c1-4-28(9-30)13(6-29)26-27(3)15-12(19)5-11(17(25-15)32-7-18(20,21)22)16(31)24-14-10(2)33-8-23-14/h5,8-9,29H,4,6-7H2,1-3H3,(H,24,31)/b26-13-
InChIKeyWENHTHANAIYHBJ-ZMFRSBBQSA-N
XLogP2.40
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 154993484) is 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CCN(C=O)/C(CO)=N\N(C)c1nc(OCC(F)(F)F)c(C(=O)Nc2ncsc2C)cc1F.
What is the InChIKey of 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is WENHTHANAIYHBJ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C18H20F4N6O4S/c1-4-28(9-30)13(6-29)26-27(3)15-12(19)5-11(17(25-15)32-7-18(20,21)22)16(31)24-14-10(2)33-8-23-14/h5,8-9,29H,4,6-7H2,1-3H3,(H,24,31)/b26-13-.
What are the key properties of 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-N-(5-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 154993484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).