2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid

C11H11FN2O2 — CID 170464706

IUPAC2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
SMILESCNCCC#Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11FN2O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h6-7,13H,3,5H2,1H3,(H,15,16)
InChIKeyCMUTXIKJGMQMIB-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.88
Rot. Bonds3

About 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid

2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid (PubChem CID 170464706) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
PubChem CID170464706
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
SMILESCNCCC#Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11FN2O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h6-7,13H,3,5H2,1H3,(H,15,16)
InChIKeyCMUTXIKJGMQMIB-UHFFFAOYSA-N
XLogP0.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
5-ethynyl-2-fluoropyridine-3-carboxylic acid
CID 74892269
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464816
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid (CID 170464706) is 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid is CNCCC#Cc1cnc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
The InChIKey is CMUTXIKJGMQMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h6-7,13H,3,5H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid has a molecular weight of 222.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170464706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).