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

C22H24F4N6O5 — CID 154642281

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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)Nc3c(C)cnc(OC)c3C)cc2F)c1=O
InChIInChI=1S/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/t12-/m0/s1
InChIKeyTUSGWASWNBFBGW-LBPRGKRZSA-N
MW528.46 g/mol
LogP2.68
Rot. Bonds8

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642281) has the molecular formula C22H24F4N6O5 and a molecular weight of 528.46 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642281
Molecular FormulaC22H24F4N6O5
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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)Nc3c(C)cnc(OC)c3C)cc2F)c1=O
InChIInChI=1S/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/t12-/m0/s1
InChIKeyTUSGWASWNBFBGW-LBPRGKRZSA-N
XLogP2.68
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 52.68
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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642281) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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)Nc3c(C)cnc(OC)c3C)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is TUSGWASWNBFBGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/t12-/m0/s1.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-3,5-dimethyl-4-pyridinyl)-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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 528.46 g/mol, XLogP of 2.68, 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-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).