[2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid

C17H18BClF3N5O5 — CID 53345966

IUPAC[2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid
SMILESN#CC(CB(O)O)NC(=O)C1CCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H18BClF3N5O5/c19-10-5-8(1-2-11(10)24)14(28)26-13(17(20,21)22)16(30)27-4-3-12(27)15(29)25-9(7-23)6-18(31)32/h1-2,5,9,12-13,31-32H,3-4,6,24H2,(H,25,29)(H,26,28)
InChIKeyNUIRBNQJUQPUJG-UHFFFAOYSA-N
MW475.62 g/mol
LogP-0.34
Rot. Bonds7

About [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid

[2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid (PubChem CID 53345966) has the molecular formula C17H18BClF3N5O5 and a molecular weight of 475.62 g/mol. Its IUPAC name is [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid.

Molecular Properties

Compound Name[2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid
PubChem CID53345966
Molecular FormulaC17H18BClF3N5O5
Molecular Weight475.62 g/mol
Exact Mass475.10
IUPAC Name[2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid
SMILESN#CC(CB(O)O)NC(=O)C1CCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H18BClF3N5O5/c19-10-5-8(1-2-11(10)24)14(28)26-13(17(20,21)22)16(30)27-4-3-12(27)15(29)25-9(7-23)6-18(31)32/h1-2,5,9,12-13,31-32H,3-4,6,24H2,(H,25,29)(H,26,28)
InChIKeyNUIRBNQJUQPUJG-UHFFFAOYSA-N
XLogP-0.34
TPSA168.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid?
The IUPAC name of [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid (CID 53345966) is [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid.
What is the SMILES notation for [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid?
The canonical SMILES for [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid is N#CC(CB(O)O)NC(=O)C1CCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid?
The InChIKey is NUIRBNQJUQPUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BClF3N5O5/c19-10-5-8(1-2-11(10)24)14(28)26-13(17(20,21)22)16(30)27-4-3-12(27)15(29)25-9(7-23)6-18(31)32/h1-2,5,9,12-13,31-32H,3-4,6,24H2,(H,25,29)(H,26,28).
What are the key properties of [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid?
[2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid has a molecular weight of 475.62 g/mol, XLogP of -0.34, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid is sourced from PubChem (CID 53345966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).