1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid

C11H10ClFN2O3 — CID 114037063

IUPAC1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc(F)cnc1Cl
InChIInChI=1S/C11H10ClFN2O3/c12-8-7(4-6(13)5-14-8)9(16)15-11(10(17)18)2-1-3-11/h4-5H,1-3H2,(H,15,16)(H,17,18)
InChIKeyAYBPKSFPUXSROV-UHFFFAOYSA-N
MW272.66 g/mol
LogP1.61
Rot. Bonds3

About 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid

1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 114037063) has the molecular formula C11H10ClFN2O3 and a molecular weight of 272.66 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID114037063
Molecular FormulaC11H10ClFN2O3
Molecular Weight272.66 g/mol
Exact Mass272.04
IUPAC Name1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc(F)cnc1Cl
InChIInChI=1S/C11H10ClFN2O3/c12-8-7(4-6(13)5-14-8)9(16)15-11(10(17)18)2-1-3-11/h4-5H,1-3H2,(H,15,16)(H,17,18)
InChIKeyAYBPKSFPUXSROV-UHFFFAOYSA-N
XLogP1.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutyl]acetic acid
CID 114037013
2-chloro-5-fluoro-N-methylpyridine-3-carboxamide
CID 103893144
2-chloro-5-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 103891263
1-[(5-fluoropyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 104785488
2-chloro-5-fluoro-N-(5-fluoro-2-pyridinyl)pyridine-3-carboxamide
CID 103893264
2-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]-5-fluoropyridine-3-carboxamide
CID 103940090
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545
1-[(2-amino-5-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61158524
1-[(2-fluorobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81164018
1-[(2,4-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24708713
1-[(4-methylpyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530812
1-[(3-fluoropyridine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 64950656

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 114037063) is 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1cc(F)cnc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is AYBPKSFPUXSROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O3/c12-8-7(4-6(13)5-14-8)9(16)15-11(10(17)18)2-1-3-11/h4-5H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 272.66 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114037063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).