4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid

C11H13F2N3O4 — CID 122094152

IUPAC4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(OC(F)F)cn1
InChIInChI=1S/C11H13F2N3O4/c12-10(13)20-7-3-4-8(15-6-7)16-11(19)14-5-1-2-9(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyALCRIBJEQFWBEL-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.67
Rot. Bonds7

About 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid

4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid (PubChem CID 122094152) has the molecular formula C11H13F2N3O4 and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid
PubChem CID122094152
Molecular FormulaC11H13F2N3O4
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(OC(F)F)cn1
InChIInChI=1S/C11H13F2N3O4/c12-10(13)20-7-3-4-8(15-6-7)16-11(19)14-5-1-2-9(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyALCRIBJEQFWBEL-UHFFFAOYSA-N
XLogP1.67
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
4-[(5-methoxypyrimidin-2-yl)carbamoylamino]butanoic acid
CID 122092499
4-[[5-(tert-butylsulfamoyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122090456
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
3-[[5-(difluoromethoxy)-2-pyridinyl]amino]propan-1-ol
CID 133423941
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
6-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]hexanoic acid
CID 119220006
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122086894
4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
CID 122004669
1-(5-chloro-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883302
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
1-(5-phenoxy-2-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 75456115

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid (CID 122094152) is 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(OC(F)F)cn1.
What is the InChIKey of 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid?
The InChIKey is ALCRIBJEQFWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O4/c12-10(13)20-7-3-4-8(15-6-7)16-11(19)14-5-1-2-9(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid?
4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid has a molecular weight of 289.24 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122094152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).