4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid

C17H17F2N3O4 — CID 166430454

IUPAC4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
SMILESC#CCCC1(CCC(=O)NCC(F)(F)Oc2ccc(C(=O)O)cc2)N=N1
InChIInChI=1S/C17H17F2N3O4/c1-2-3-9-16(21-22-16)10-8-14(23)20-11-17(18,19)26-13-6-4-12(5-7-13)15(24)25/h1,4-7H,3,8-11H2,(H,20,23)(H,24,25)
InChIKeyNFRBWZVAHYMERA-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.83
Rot. Bonds10

About 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid

4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid (PubChem CID 166430454) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
PubChem CID166430454
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
SMILESC#CCCC1(CCC(=O)NCC(F)(F)Oc2ccc(C(=O)O)cc2)N=N1
InChIInChI=1S/C17H17F2N3O4/c1-2-3-9-16(21-22-16)10-8-14(23)20-11-17(18,19)26-13-6-4-12(5-7-13)15(24)25/h1,4-7H,3,8-11H2,(H,20,23)(H,24,25)
InChIKeyNFRBWZVAHYMERA-UHFFFAOYSA-N
XLogP2.83
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
CID 166409432
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid?
The IUPAC name of 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid (CID 166430454) is 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid?
The canonical SMILES for 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid is C#CCCC1(CCC(=O)NCC(F)(F)Oc2ccc(C(=O)O)cc2)N=N1.
What is the InChIKey of 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid?
The InChIKey is NFRBWZVAHYMERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-2-3-9-16(21-22-16)10-8-14(23)20-11-17(18,19)26-13-6-4-12(5-7-13)15(24)25/h1,4-7H,3,8-11H2,(H,20,23)(H,24,25).
What are the key properties of 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid?
4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid has a molecular weight of 365.34 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid is sourced from PubChem (CID 166430454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).