2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C20H20F6N6O4 — CID 164994849

IUPAC2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(C(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C20H20F6N6O4/c1-4-31-14(7-33)30-32(19(31)35)17-12(21)5-11(18(27-17)36-9(3)20(24,25)26)13(34)6-10-8(2)28-29-15(10)16(22)23/h5,9,16,33H,4,6-7H2,1-3H3,(H,28,29)/t9-/m0/s1
InChIKeyHKDXDRXQEMRHGY-VIFPVBQESA-N
MW522.41 g/mol
LogP2.80
Rot. Bonds9

About 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164994849) has the molecular formula C20H20F6N6O4 and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164994849
Molecular FormulaC20H20F6N6O4
Molecular Weight522.41 g/mol
Exact Mass522.15
IUPAC Name2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(C(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C20H20F6N6O4/c1-4-31-14(7-33)30-32(19(31)35)17-12(21)5-11(18(27-17)36-9(3)20(24,25)26)13(34)6-10-8(2)28-29-15(10)16(22)23/h5,9,16,33H,4,6-7H2,1-3H3,(H,28,29)/t9-/m0/s1
InChIKeyHKDXDRXQEMRHGY-VIFPVBQESA-N
XLogP2.80
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164994849) is 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(C(F)F)n[nH]c3C)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is HKDXDRXQEMRHGY-VIFPVBQESA-N. The full InChI is InChI=1S/C20H20F6N6O4/c1-4-31-14(7-33)30-32(19(31)35)17-12(21)5-11(18(27-17)36-9(3)20(24,25)26)13(34)6-10-8(2)28-29-15(10)16(22)23/h5,9,16,33H,4,6-7H2,1-3H3,(H,28,29)/t9-/m0/s1.
What are the key properties of 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 522.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164994849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).