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

C18H19ClF4N6O4S — CID 154993493

IUPACN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1nc(OCC(F)(F)F)c(C(=O)Nc2snc(C)c2Cl)cc1F
InChIInChI=1S/C18H19ClF4N6O4S/c1-4-29(8-31)12(6-30)26-28(3)14-11(20)5-10(16(24-14)33-7-18(21,22)23)15(32)25-17-13(19)9(2)27-34-17/h5,8,30H,4,6-7H2,1-3H3,(H,25,32)/b26-12-
InChIKeyQOMODNXODXWWCQ-ZRGSRPPYSA-N
MW526.90 g/mol
LogP3.05
Rot. Bonds9

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

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 154993493) has the molecular formula C18H19ClF4N6O4S and a molecular weight of 526.90 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID154993493
Molecular FormulaC18H19ClF4N6O4S
Molecular Weight526.90 g/mol
Exact Mass526.08
IUPAC NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1nc(OCC(F)(F)F)c(C(=O)Nc2snc(C)c2Cl)cc1F
InChIInChI=1S/C18H19ClF4N6O4S/c1-4-29(8-31)12(6-30)26-28(3)14-11(20)5-10(16(24-14)33-7-18(21,22)23)15(32)25-17-13(19)9(2)27-34-17/h5,8,30H,4,6-7H2,1-3H3,(H,25,32)/b26-12-
InChIKeyQOMODNXODXWWCQ-ZRGSRPPYSA-N
XLogP3.05
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 53.05
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 N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 154993493) is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-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)Nc2snc(C)c2Cl)cc1F.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is QOMODNXODXWWCQ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C18H19ClF4N6O4S/c1-4-29(8-31)12(6-30)26-28(3)14-11(20)5-10(16(24-14)33-7-18(21,22)23)15(32)25-17-13(19)9(2)27-34-17/h5,8,30H,4,6-7H2,1-3H3,(H,25,32)/b26-12-.
What are the key properties of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 526.90 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 154993493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).