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

C22H23F2N5O4 — CID 118632193

IUPACethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H](F)CCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)nn1
InChIInChI=1S/C22H23F2N5O4/c1-2-33-22(32)18-14-29(27-26-18)13-16(23)8-10-28-11-9-17(20(24)21(28)31)25-19(30)12-15-6-4-3-5-7-15/h3-7,9,11,14,16H,2,8,10,12-13H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyCKXADZXUZQMOMZ-INIZCTEOSA-N
MW459.45 g/mol
LogP2.37
Rot. Bonds10

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

ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate (PubChem CID 118632193) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate
PubChem CID118632193
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Nameethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H](F)CCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)nn1
InChIInChI=1S/C22H23F2N5O4/c1-2-33-22(32)18-14-29(27-26-18)13-16(23)8-10-28-11-9-17(20(24)21(28)31)25-19(30)12-15-6-4-3-5-7-15/h3-7,9,11,14,16H,2,8,10,12-13H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyCKXADZXUZQMOMZ-INIZCTEOSA-N
XLogP2.37
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate (CID 118632193) is ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate is CCOC(=O)c1cn(C[C@@H](F)CCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)nn1.
What is the InChIKey of ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
The InChIKey is CKXADZXUZQMOMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-2-33-22(32)18-14-29(27-26-18)13-16(23)8-10-28-11-9-17(20(24)21(28)31)25-19(30)12-15-6-4-3-5-7-15/h3-7,9,11,14,16H,2,8,10,12-13H2,1H3,(H,25,30)/t16-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate?
ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylate is sourced from PubChem (CID 118632193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).