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

C18H17BrF4N6O4S — CID 154642108

IUPACN-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-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)Nc3snc(C)c3Br)cc2F)c1=O
InChIInChI=1S/C18H17BrF4N6O4S/c1-4-28-11(6-30)26-29(17(28)32)13-10(20)5-9(15(24-13)33-8(3)18(21,22)23)14(31)25-16-12(19)7(2)27-34-16/h5,8,30H,4,6H2,1-3H3,(H,25,31)/t8-/m0/s1
InChIKeyCXAGLXBRJFHXBP-QMMMGPOBSA-N
MW569.34 g/mol
LogP3.19
Rot. Bonds7

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

N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642108) has the molecular formula C18H17BrF4N6O4S and a molecular weight of 569.34 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642108
Molecular FormulaC18H17BrF4N6O4S
Molecular Weight569.34 g/mol
Exact Mass568.02
IUPAC NameN-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-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)Nc3snc(C)c3Br)cc2F)c1=O
InChIInChI=1S/C18H17BrF4N6O4S/c1-4-28-11(6-30)26-29(17(28)32)13-10(20)5-9(15(24-13)33-8(3)18(21,22)23)14(31)25-16-12(19)7(2)27-34-16/h5,8,30H,4,6H2,1-3H3,(H,25,31)/t8-/m0/s1
InChIKeyCXAGLXBRJFHXBP-QMMMGPOBSA-N
XLogP3.19
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642108) is N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-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)Nc3snc(C)c3Br)cc2F)c1=O.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is CXAGLXBRJFHXBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H17BrF4N6O4S/c1-4-28-11(6-30)26-29(17(28)32)13-10(20)5-9(15(24-13)33-8(3)18(21,22)23)14(31)25-16-12(19)7(2)27-34-16/h5,8,30H,4,6H2,1-3H3,(H,25,31)/t8-/m0/s1.
What are the key properties of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 569.34 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).