N-(3,5-dimethyl-1H-pyrazol-4-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

C18H15F4N7O4 — CID 154642268

IUPACN-(3,5-dimethyl-1H-pyrazol-4-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)Nc1c(C)n[nH]c1C)C(F)(F)F
InChIInChI=1S/C18H15F4N7O4/c1-4-11(18(20,21)22)33-16-9(15(31)24-13-7(2)26-27-8(13)3)5-10(19)14(25-16)29-17(32)23-12(6-30)28-29/h1,5,11,30H,6H2,2-3H3,(H,24,31)(H,26,27)(H,23,28,32)/t11-/m0/s1
InChIKeyDITOWKWUKIXNHW-NSHDSACASA-N
MW469.36 g/mol
LogP1.12
Rot. Bonds6

About N-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-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 154642268) has the molecular formula C18H15F4N7O4 and a molecular weight of 469.36 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-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 CID154642268
Molecular FormulaC18H15F4N7O4
Molecular Weight469.36 g/mol
Exact Mass469.11
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-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)Nc1c(C)n[nH]c1C)C(F)(F)F
InChIInChI=1S/C18H15F4N7O4/c1-4-11(18(20,21)22)33-16-9(15(31)24-13-7(2)26-27-8(13)3)5-10(19)14(25-16)29-17(32)23-12(6-30)28-29/h1,5,11,30H,6H2,2-3H3,(H,24,31)(H,26,27)(H,23,28,32)/t11-/m0/s1
InChIKeyDITOWKWUKIXNHW-NSHDSACASA-N
XLogP1.12
TPSA150.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-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 154642268) is N-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-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)Nc1c(C)n[nH]c1C)C(F)(F)F.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-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 DITOWKWUKIXNHW-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F4N7O4/c1-4-11(18(20,21)22)33-16-9(15(31)24-13-7(2)26-27-8(13)3)5-10(19)14(25-16)29-17(32)23-12(6-30)28-29/h1,5,11,30H,6H2,2-3H3,(H,24,31)(H,26,27)(H,23,28,32)/t11-/m0/s1.
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-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 469.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-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 154642268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).