2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid

C9H11FN4O3 — CID 105382591

IUPAC2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid
SMILESNC(=O)NCCNc1nccc(C(=O)O)c1F
InChIInChI=1S/C9H11FN4O3/c10-6-5(8(15)16)1-2-12-7(6)13-3-4-14-9(11)17/h1-2H,3-4H2,(H,12,13)(H,15,16)(H3,11,14,17)
InChIKeyJTBUBQVYRNSIJE-UHFFFAOYSA-N
MW242.21 g/mol
LogP-0.00
Rot. Bonds5

About 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid

2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid (PubChem CID 105382591) has the molecular formula C9H11FN4O3 and a molecular weight of 242.21 g/mol. Its IUPAC name is 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid
PubChem CID105382591
Molecular FormulaC9H11FN4O3
Molecular Weight242.21 g/mol
Exact Mass242.08
IUPAC Name2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid
SMILESNC(=O)NCCNc1nccc(C(=O)O)c1F
InChIInChI=1S/C9H11FN4O3/c10-6-5(8(15)16)1-2-12-7(6)13-3-4-14-9(11)17/h1-2H,3-4H2,(H,12,13)(H,15,16)(H3,11,14,17)
InChIKeyJTBUBQVYRNSIJE-UHFFFAOYSA-N
XLogP-0.00
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid
CID 83114653
3-fluoro-2-(2-phenylethylamino)pyridine-4-carboxylic acid
CID 105381797
3-fluoro-2-[[3-(2-methylpropylamino)-3-oxopropyl]amino]pyridine-4-carboxylic acid
CID 105382627
2-(cyclopentylmethylamino)-3-fluoropyridine-4-carboxylic acid
CID 105381902
3-fluoro-2-[(2-methoxy-2-methylpropyl)amino]pyridine-4-carboxylic acid
CID 105382642
3-fluoro-2-[(3-hydroxy-2-methylpropyl)amino]pyridine-4-carboxylic acid
CID 105382410
2-[(3-aminopyrazin-2-yl)amino]ethylurea
CID 103744261
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-fluoropyridine-4-carboxylic acid
CID 106278197
2-[(2,5-difluorophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382350
3-fluoro-2-[2-(3-methylcyclohexyl)ethylamino]pyridine-4-carboxylic acid
CID 105382378
2-[(5-ethylthiophen-2-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114136294
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114170880

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid (CID 105382591) is 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid is NC(=O)NCCNc1nccc(C(=O)O)c1F.
What is the InChIKey of 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid?
The InChIKey is JTBUBQVYRNSIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O3/c10-6-5(8(15)16)1-2-12-7(6)13-3-4-14-9(11)17/h1-2H,3-4H2,(H,12,13)(H,15,16)(H3,11,14,17).
What are the key properties of 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid?
2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid has a molecular weight of 242.21 g/mol, XLogP of -0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 105382591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).