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

C21H21FN8O4 — CID 167852456

IUPAC5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(CN1CCN(C(=O)c2cncc(F)c2)CC1)NCc1cn(-c2cncc(C(=O)O)c2)nn1
InChIInChI=1S/C21H21FN8O4/c22-16-5-14(7-23-9-16)20(32)29-3-1-28(2-4-29)13-19(31)25-10-17-12-30(27-26-17)18-6-15(21(33)34)8-24-11-18/h5-9,11-12H,1-4,10,13H2,(H,25,31)(H,33,34)
InChIKeyPJCOBXDIEGCBDV-UHFFFAOYSA-N
MW468.45 g/mol
LogP-0.03
Rot. Bonds7

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

5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 167852456) has the molecular formula C21H21FN8O4 and a molecular weight of 468.45 g/mol. Its IUPAC name is 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
PubChem CID167852456
Molecular FormulaC21H21FN8O4
Molecular Weight468.45 g/mol
Exact Mass468.17
IUPAC Name5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(CN1CCN(C(=O)c2cncc(F)c2)CC1)NCc1cn(-c2cncc(C(=O)O)c2)nn1
InChIInChI=1S/C21H21FN8O4/c22-16-5-14(7-23-9-16)20(32)29-3-1-28(2-4-29)13-19(31)25-10-17-12-30(27-26-17)18-6-15(21(33)34)8-24-11-18/h5-9,11-12H,1-4,10,13H2,(H,25,31)(H,33,34)
InChIKeyPJCOBXDIEGCBDV-UHFFFAOYSA-N
XLogP-0.03
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid (CID 167852456) is 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid is O=C(CN1CCN(C(=O)c2cncc(F)c2)CC1)NCc1cn(-c2cncc(C(=O)O)c2)nn1.
What is the InChIKey of 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PJCOBXDIEGCBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O4/c22-16-5-14(7-23-9-16)20(32)29-3-1-28(2-4-29)13-19(31)25-10-17-12-30(27-26-17)18-6-15(21(33)34)8-24-11-18/h5-9,11-12H,1-4,10,13H2,(H,25,31)(H,33,34).
What are the key properties of 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 468.45 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167852456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).