ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate

C22H24FN5O4 — CID 118622118

IUPACethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC(F)Cn2ccc(NC(=O)Cc3ccccc3)cc2=O)nn1
InChIInChI=1S/C22H24FN5O4/c1-2-32-22(31)19-15-28(26-25-19)11-8-17(23)14-27-10-9-18(13-21(27)30)24-20(29)12-16-6-4-3-5-7-16/h3-7,9-10,13,15,17H,2,8,11-12,14H2,1H3,(H,24,29)
InChIKeyCCNAWZDUTRZCKH-UHFFFAOYSA-N
MW441.46 g/mol
LogP2.23
Rot. Bonds10

About ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate

ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate (PubChem CID 118622118) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate
PubChem CID118622118
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Nameethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC(F)Cn2ccc(NC(=O)Cc3ccccc3)cc2=O)nn1
InChIInChI=1S/C22H24FN5O4/c1-2-32-22(31)19-15-28(26-25-19)11-8-17(23)14-27-10-9-18(13-21(27)30)24-20(29)12-16-6-4-3-5-7-16/h3-7,9-10,13,15,17H,2,8,11-12,14H2,1H3,(H,24,29)
InChIKeyCCNAWZDUTRZCKH-UHFFFAOYSA-N
XLogP2.23
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate (CID 118622118) is ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate is CCOC(=O)c1cn(CCC(F)Cn2ccc(NC(=O)Cc3ccccc3)cc2=O)nn1.
What is the InChIKey of ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
The InChIKey is CCNAWZDUTRZCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-2-32-22(31)19-15-28(26-25-19)11-8-17(23)14-27-10-9-18(13-21(27)30)24-20(29)12-16-6-4-3-5-7-16/h3-7,9-10,13,15,17H,2,8,11-12,14H2,1H3,(H,24,29).
What are the key properties of ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate is sourced from PubChem (CID 118622118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).