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

C21H23F2N5O4 — CID 165044567

IUPAC4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-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)Cc3nc(C)ccc3F)cc2F)c1=O
InChIInChI=1S/C21H23F2N5O4/c1-5-27-18(10-29)26-28(21(27)31)19-15(23)8-13(20(25-19)32-11(2)3)17(30)9-16-14(22)7-6-12(4)24-16/h6-8,11,29H,5,9-10H2,1-4H3
InChIKeyORIQFSPCNVGRPG-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.14
Rot. Bonds8

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

4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165044567) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-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-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165044567
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-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)Cc3nc(C)ccc3F)cc2F)c1=O
InChIInChI=1S/C21H23F2N5O4/c1-5-27-18(10-29)26-28(21(27)31)19-15(23)8-13(20(25-19)32-11(2)3)17(30)9-16-14(22)7-6-12(4)24-16/h6-8,11,29H,5,9-10H2,1-4H3
InChIKeyORIQFSPCNVGRPG-UHFFFAOYSA-N
XLogP2.14
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-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-(3-fluoro-6-methyl-2-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-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165044567) is 4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-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-(3-fluoro-6-methyl-2-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-(3-fluoro-6-methyl-2-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)Cc3nc(C)ccc3F)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is ORIQFSPCNVGRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-5-27-18(10-29)26-28(21(27)31)19-15(23)8-13(20(25-19)32-11(2)3)17(30)9-16-14(22)7-6-12(4)24-16/h6-8,11,29H,5,9-10H2,1-4H3.
What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 447.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-fluoro-5-[2-(3-fluoro-6-methyl-2-pyridinyl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165044567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).