N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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

C21H20F6N6O4 — CID 154642343

IUPACN-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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)Nc3c(C)ccnc3C(F)F)cc2F)c1=O
InChIInChI=1S/C21H20F6N6O4/c1-4-32-13(8-34)31-33(20(32)36)17-12(22)7-11(19(30-17)37-10(3)21(25,26)27)18(35)29-14-9(2)5-6-28-15(14)16(23)24/h5-7,10,16,34H,4,8H2,1-3H3,(H,29,35)/t10-/m0/s1
InChIKeyFSFIMKABUWVTOA-JTQLQIEISA-N
MW534.42 g/mol
LogP3.30
Rot. Bonds8

About N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 154642343) has the molecular formula C21H20F6N6O4 and a molecular weight of 534.42 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 CID154642343
Molecular FormulaC21H20F6N6O4
Molecular Weight534.42 g/mol
Exact Mass534.15
IUPAC NameN-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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)Nc3c(C)ccnc3C(F)F)cc2F)c1=O
InChIInChI=1S/C21H20F6N6O4/c1-4-32-13(8-34)31-33(20(32)36)17-12(22)7-11(19(30-17)37-10(3)21(25,26)27)18(35)29-14-9(2)5-6-28-15(14)16(23)24/h5-7,10,16,34H,4,8H2,1-3H3,(H,29,35)/t10-/m0/s1
InChIKeyFSFIMKABUWVTOA-JTQLQIEISA-N
XLogP3.30
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 154642343) is N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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)Nc3c(C)ccnc3C(F)F)cc2F)c1=O.
What is the InChIKey of N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 FSFIMKABUWVTOA-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20F6N6O4/c1-4-32-13(8-34)31-33(20(32)36)17-12(22)7-11(19(30-17)37-10(3)21(25,26)27)18(35)29-14-9(2)5-6-28-15(14)16(23)24/h5-7,10,16,34H,4,8H2,1-3H3,(H,29,35)/t10-/m0/s1.
What are the key properties of N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 534.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-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 154642343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).