6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C18H18F4N6O4S — CID 154642154

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3csnc3C)cc2F)c1=O
InChIInChI=1S/C18H18F4N6O4S/c1-4-27-13(6-29)25-28(17(27)31)14-11(19)5-10(15(30)23-12-7-33-26-8(12)2)16(24-14)32-9(3)18(20,21)22/h5,7,9,29H,4,6H2,1-3H3,(H,23,30)/t9-/m0/s1
InChIKeyMYSZFUIFUXWQEV-VIFPVBQESA-N
MW490.44 g/mol
LogP2.43
Rot. Bonds7

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642154) has the molecular formula C18H18F4N6O4S and a molecular weight of 490.44 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642154
Molecular FormulaC18H18F4N6O4S
Molecular Weight490.44 g/mol
Exact Mass490.10
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3csnc3C)cc2F)c1=O
InChIInChI=1S/C18H18F4N6O4S/c1-4-27-13(6-29)25-28(17(27)31)14-11(19)5-10(15(30)23-12-7-33-26-8(12)2)16(24-14)32-9(3)18(20,21)22/h5,7,9,29H,4,6H2,1-3H3,(H,23,30)/t9-/m0/s1
InChIKeyMYSZFUIFUXWQEV-VIFPVBQESA-N
XLogP2.43
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642154) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3csnc3C)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is MYSZFUIFUXWQEV-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18F4N6O4S/c1-4-27-13(6-29)25-28(17(27)31)14-11(19)5-10(15(30)23-12-7-33-26-8(12)2)16(24-14)32-9(3)18(20,21)22/h5,7,9,29H,4,6H2,1-3H3,(H,23,30)/t9-/m0/s1.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).