4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid

C19H16F7N7O5 — CID 154642145

IUPAC4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCCn1c(C(=O)O)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H16F7N7O5/c1-4-32-13(16(35)36)31-33(17(32)37)12-9(20)5-8(15(28-12)38-7(3)18(21,22)23)14(34)27-10-6(2)29-30-11(10)19(24,25)26/h5,7H,4H2,1-3H3,(H,27,34)(H,29,30)(H,35,36)/t7-/m0/s1
InChIKeyFWDWBHMFDCTDBA-ZETCQYMHSA-N
MW555.37 g/mol
LogP2.92
Rot. Bonds7

About 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid

4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 154642145) has the molecular formula C19H16F7N7O5 and a molecular weight of 555.37 g/mol. Its IUPAC name is 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid
PubChem CID154642145
Molecular FormulaC19H16F7N7O5
Molecular Weight555.37 g/mol
Exact Mass555.11
IUPAC Name4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCCn1c(C(=O)O)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H16F7N7O5/c1-4-32-13(16(35)36)31-33(17(32)37)12-9(20)5-8(15(28-12)38-7(3)18(21,22)23)14(34)27-10-6(2)29-30-11(10)19(24,25)26/h5,7H,4H2,1-3H3,(H,27,34)(H,29,30)(H,35,36)/t7-/m0/s1
InChIKeyFWDWBHMFDCTDBA-ZETCQYMHSA-N
XLogP2.92
TPSA157.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 154642145) is 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid is CCn1c(C(=O)O)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O.
What is the InChIKey of 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FWDWBHMFDCTDBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C19H16F7N7O5/c1-4-32-13(16(35)36)31-33(17(32)37)12-9(20)5-8(15(28-12)38-7(3)18(21,22)23)14(34)27-10-6(2)29-30-11(10)19(24,25)26/h5,7H,4H2,1-3H3,(H,27,34)(H,29,30)(H,35,36)/t7-/m0/s1.
What are the key properties of 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid?
4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 555.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-fluoro-5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamoyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 154642145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).