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

C21H25F4N7O4 — CID 154642148

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-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)Nc3cc(C(C)C)nn3C)cc2F)c1=O
InChIInChI=1S/C21H25F4N7O4/c1-6-31-16(9-33)29-32(20(31)35)17-13(22)7-12(19(27-17)36-11(4)21(23,24)25)18(34)26-15-8-14(10(2)3)28-30(15)5/h7-8,10-11,33H,6,9H2,1-5H3,(H,26,34)/t11-/m0/s1
InChIKeyLRTFZEADAFGDTO-NSHDSACASA-N
MW515.47 g/mol
LogP2.52
Rot. Bonds8

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642148) has the molecular formula C21H25F4N7O4 and a molecular weight of 515.47 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642148
Molecular FormulaC21H25F4N7O4
Molecular Weight515.47 g/mol
Exact Mass515.19
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-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)Nc3cc(C(C)C)nn3C)cc2F)c1=O
InChIInChI=1S/C21H25F4N7O4/c1-6-31-16(9-33)29-32(20(31)35)17-13(22)7-12(19(27-17)36-11(4)21(23,24)25)18(34)26-15-8-14(10(2)3)28-30(15)5/h7-8,10-11,33H,6,9H2,1-5H3,(H,26,34)/t11-/m0/s1
InChIKeyLRTFZEADAFGDTO-NSHDSACASA-N
XLogP2.52
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 52.52
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-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642148) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-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)Nc3cc(C(C)C)nn3C)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is LRTFZEADAFGDTO-NSHDSACASA-N. The full InChI is InChI=1S/C21H25F4N7O4/c1-6-31-16(9-33)29-32(20(31)35)17-13(22)7-12(19(27-17)36-11(4)21(23,24)25)18(34)26-15-8-14(10(2)3)28-30(15)5/h7-8,10-11,33H,6,9H2,1-5H3,(H,26,34)/t11-/m0/s1.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(1-methyl-3-propan-2-ylpyrazol-5-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-(1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 515.47 g/mol, XLogP of 2.52, 8 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-(1-methyl-3-propan-2-ylpyrazol-5-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).