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

C22H26FN5O5 — CID 164958497

IUPAC4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)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)Cc3c(C)ccnc3OC)cc2F)c1=O
InChIInChI=1S/C22H26FN5O5/c1-6-27-18(11-29)26-28(22(27)31)19-16(23)9-15(21(25-19)33-12(2)3)17(30)10-14-13(4)7-8-24-20(14)32-5/h7-9,12,29H,6,10-11H2,1-5H3
InChIKeyBMSGDRMOBXWLSP-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.00
Rot. Bonds9

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

4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164958497) has the molecular formula C22H26FN5O5 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)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-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164958497
Molecular FormulaC22H26FN5O5
Molecular Weight459.48 g/mol
Exact Mass459.19
IUPAC Name4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)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)Cc3c(C)ccnc3OC)cc2F)c1=O
InChIInChI=1S/C22H26FN5O5/c1-6-27-18(11-29)26-28(22(27)31)19-16(23)9-15(21(25-19)33-12(2)3)17(30)10-14-13(4)7-8-24-20(14)32-5/h7-9,12,29H,6,10-11H2,1-5H3
InChIKeyBMSGDRMOBXWLSP-UHFFFAOYSA-N
XLogP2.00
TPSA121.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)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-(2-methoxy-4-methyl-3-pyridinyl)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-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164958497) is 4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)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-(2-methoxy-4-methyl-3-pyridinyl)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-(2-methoxy-4-methyl-3-pyridinyl)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)Cc3c(C)ccnc3OC)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is BMSGDRMOBXWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O5/c1-6-27-18(11-29)26-28(22(27)31)19-16(23)9-15(21(25-19)33-12(2)3)17(30)10-14-13(4)7-8-24-20(14)32-5/h7-9,12,29H,6,10-11H2,1-5H3.
What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 459.48 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-fluoro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164958497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).