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

C17H11BrF4N6O4S — CID 154642101

IUPACN-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide
SMILESC#C[C@H](Oc1nc(-n2nc(CO)[nH]c2=O)c(F)cc1C(=O)Nc1snc(C)c1Br)C(F)(F)F
InChIInChI=1S/C17H11BrF4N6O4S/c1-3-9(17(20,21)22)32-14-7(13(30)25-15-11(18)6(2)27-33-15)4-8(19)12(24-14)28-16(31)23-10(5-29)26-28/h1,4,9,29H,5H2,2H3,(H,25,30)(H,23,26,31)/t9-/m0/s1
InChIKeyBRSRNJRFJUTBSH-VIFPVBQESA-N
MW551.28 g/mol
LogP2.31
Rot. Bonds6

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

N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642101) has the molecular formula C17H11BrF4N6O4S and a molecular weight of 551.28 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide
PubChem CID154642101
Molecular FormulaC17H11BrF4N6O4S
Molecular Weight551.28 g/mol
Exact Mass549.97
IUPAC NameN-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide
SMILESC#C[C@H](Oc1nc(-n2nc(CO)[nH]c2=O)c(F)cc1C(=O)Nc1snc(C)c1Br)C(F)(F)F
InChIInChI=1S/C17H11BrF4N6O4S/c1-3-9(17(20,21)22)32-14-7(13(30)25-15-11(18)6(2)27-33-15)4-8(19)12(24-14)28-16(31)23-10(5-29)26-28/h1,4,9,29H,5H2,2H3,(H,25,30)(H,23,26,31)/t9-/m0/s1
InChIKeyBRSRNJRFJUTBSH-VIFPVBQESA-N
XLogP2.31
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.28
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide (CID 154642101) is N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide is C#C[C@H](Oc1nc(-n2nc(CO)[nH]c2=O)c(F)cc1C(=O)Nc1snc(C)c1Br)C(F)(F)F.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
The InChIKey is BRSRNJRFJUTBSH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11BrF4N6O4S/c1-3-9(17(20,21)22)32-14-7(13(30)25-15-11(18)6(2)27-33-15)4-8(19)12(24-14)28-16(31)23-10(5-29)26-28/h1,4,9,29H,5H2,2H3,(H,25,30)(H,23,26,31)/t9-/m0/s1.
What are the key properties of N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide has a molecular weight of 551.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).