5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid

C22H23FN8O4 — CID 146147439

IUPAC5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESNC(=O)CN(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C22H23FN8O4/c23-16-5-14(7-25-9-16)21(33)29-3-1-18(2-4-29)30(13-20(24)32)11-17-12-31(28-27-17)19-6-15(22(34)35)8-26-10-19/h5-10,12,18H,1-4,11,13H2,(H2,24,32)(H,34,35)
InChIKeyATMCGFLHCXUGDI-UHFFFAOYSA-N
MW482.48 g/mol
LogP0.49
Rot. Bonds8

About 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid

5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 146147439) has the molecular formula C22H23FN8O4 and a molecular weight of 482.48 g/mol. Its IUPAC name is 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
PubChem CID146147439
Molecular FormulaC22H23FN8O4
Molecular Weight482.48 g/mol
Exact Mass482.18
IUPAC Name5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESNC(=O)CN(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C22H23FN8O4/c23-16-5-14(7-25-9-16)21(33)29-3-1-18(2-4-29)30(13-20(24)32)11-17-12-31(28-27-17)19-6-15(22(34)35)8-26-10-19/h5-10,12,18H,1-4,11,13H2,(H2,24,32)(H,34,35)
InChIKeyATMCGFLHCXUGDI-UHFFFAOYSA-N
XLogP0.49
TPSA160.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid (CID 146147439) is 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid is NC(=O)CN(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CCN(C(=O)c2cncc(F)c2)CC1.
What is the InChIKey of 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ATMCGFLHCXUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O4/c23-16-5-14(7-25-9-16)21(33)29-3-1-18(2-4-29)30(13-20(24)32)11-17-12-31(28-27-17)19-6-15(22(34)35)8-26-10-19/h5-10,12,18H,1-4,11,13H2,(H2,24,32)(H,34,35).
What are the key properties of 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 482.48 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2-amino-2-oxoethyl)-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146147439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).