5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid

C13H12FN5O4 — CID 160780812

IUPAC5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid
SMILES[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)O)c(F)c1
InChIInChI=1S/C13H12FN5O4/c14-7-1-5(4-17-11(7)13(22)23)18-10(21)2-6-8(20)3-9(15)19-12(6)16/h1,4,20H,2-3H2,(H,18,21)(H,22,23)(H3,15,16,19)
InChIKeyVMOSQXIRSNITKV-UHFFFAOYSA-N
MW321.27 g/mol
LogP0.80
Rot. Bonds4

About 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid

5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid (PubChem CID 160780812) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid
PubChem CID160780812
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid
SMILES[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)O)c(F)c1
InChIInChI=1S/C13H12FN5O4/c14-7-1-5(4-17-11(7)13(22)23)18-10(21)2-6-8(20)3-9(15)19-12(6)16/h1,4,20H,2-3H2,(H,18,21)(H,22,23)(H3,15,16,19)
InChIKeyVMOSQXIRSNITKV-UHFFFAOYSA-N
XLogP0.80
TPSA161.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 159374839
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
CID 157425771
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
CID 158396245
(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
CID 159737199
(6-carbamoyl-5-fluoro-3-pyridinyl)carbamic acid
CID 131986064
N-(5-amino-6-fluoro-3-pyridinyl)-2-(4-chlorophenyl)acetamide
CID 172553032
5-[amino(carboxy)methyl]-3-fluoropyridine-2-carboxylic acid
CID 131871682
5-[(1R)-1-aminopropyl]-3-fluoropyridine-2-carboxylic acid
CID 131052205
2-(5-amino-2-pyridinyl)-N-(3,4,5-trifluorophenyl)acetamide
CID 107338694
5-[(1S)-1-aminoprop-2-enyl]-3-fluoropyridine-2-carboxylic acid
CID 131026111
N-(3-fluoro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)acetamide
CID 64782942
N-(5-amino-6-fluoro-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 177311596

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid (CID 160780812) is 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid is [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)O)c(F)c1.
What is the InChIKey of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is VMOSQXIRSNITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O4/c14-7-1-5(4-17-11(7)13(22)23)18-10(21)2-6-8(20)3-9(15)19-12(6)16/h1,4,20H,2-3H2,(H,18,21)(H,22,23)(H3,15,16,19).
What are the key properties of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid?
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 321.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 160780812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).