3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid

C10H12F3N3O2 — CID 115521844

IUPAC3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid
SMILESNc1c(C(=O)O)ccnc1NCCCC(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)3-1-4-15-8-7(14)6(9(17)18)2-5-16-8/h2,5H,1,3-4,14H2,(H,15,16)(H,17,18)
InChIKeyHQQYRUSFVGPZJG-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.12
Rot. Bonds5

About 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid

3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid (PubChem CID 115521844) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid
PubChem CID115521844
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid
SMILESNc1c(C(=O)O)ccnc1NCCCC(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)3-1-4-15-8-7(14)6(9(17)18)2-5-16-8/h2,5H,1,3-4,14H2,(H,15,16)(H,17,18)
InChIKeyHQQYRUSFVGPZJG-UHFFFAOYSA-N
XLogP2.12
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.12
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

3-amino-2-[2-(carbamoylamino)ethylamino]pyridine-4-carboxylic acid
CID 83114653
3-amino-2-(2,2-dimethylbutylamino)pyridine-4-carboxylic acid
CID 103464069
3-amino-2-[2-(2-amino-2-oxoethoxy)ethylamino]pyridine-4-carboxylic acid
CID 114162790
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
3-amino-2-(3-methylpentan-3-ylamino)pyridine-4-carboxylic acid
CID 106331142
3-amino-2-[2-(3-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 107856230
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide
CID 115519906
3-chloro-2-(3-cyclopropylpropylamino)pyridine-4-carboxylic acid
CID 107063076
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521856
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid (CID 115521844) is 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid is Nc1c(C(=O)O)ccnc1NCCCC(F)(F)F.
What is the InChIKey of 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid?
The InChIKey is HQQYRUSFVGPZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c11-10(12,13)3-1-4-15-8-7(14)6(9(17)18)2-5-16-8/h2,5H,1,3-4,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid?
3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid has a molecular weight of 263.22 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 115521844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).