4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H27FN6O5 — CID 165082164

IUPAC4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cn(C)nc3COC)cc2F)c1=O
InChIInChI=1S/C21H27FN6O5/c1-6-27-18(10-29)25-28(21(27)31)19-15(22)8-14(20(23-19)33-12(2)3)17(30)7-13-9-26(4)24-16(13)11-32-5/h8-9,12,29H,6-7,10-11H2,1-5H3
InChIKeyVHLAZHKFAPGXAV-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.17
Rot. Bonds10

About 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165082164) has the molecular formula C21H27FN6O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165082164
Molecular FormulaC21H27FN6O5
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cn(C)nc3COC)cc2F)c1=O
InChIInChI=1S/C21H27FN6O5/c1-6-27-18(10-29)25-28(21(27)31)19-15(22)8-14(20(23-19)33-12(2)3)17(30)7-13-9-26(4)24-16(13)11-32-5/h8-9,12,29H,6-7,10-11H2,1-5H3
InChIKeyVHLAZHKFAPGXAV-UHFFFAOYSA-N
XLogP1.17
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165082164) is 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cn(C)nc3COC)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is VHLAZHKFAPGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O5/c1-6-27-18(10-29)25-28(21(27)31)19-15(22)8-14(20(23-19)33-12(2)3)17(30)7-13-9-26(4)24-16(13)11-32-5/h8-9,12,29H,6-7,10-11H2,1-5H3.
What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 462.48 g/mol, XLogP of 1.17, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-fluoro-5-[2-[3-(methoxymethyl)-1-methylpyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165082164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).