5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid

C18H25FN6O3 — CID 154911795

IUPAC5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid
SMILESCc1nncn1CCN1CCC(CNC(=O)c2cncc(F)c2)CC1.O=CO
InChIInChI=1S/C17H23FN6O.CH2O2/c1-13-22-21-12-24(13)7-6-23-4-2-14(3-5-23)9-20-17(25)15-8-16(18)11-19-10-15;2-1-3/h8,10-12,14H,2-7,9H2,1H3,(H,20,25);1H,(H,2,3)
InChIKeyJGVARZBTOWDVDV-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.96
Rot. Bonds6

About 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid

5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid (PubChem CID 154911795) has the molecular formula C18H25FN6O3 and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid.

Molecular Properties

Compound Name5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid
PubChem CID154911795
Molecular FormulaC18H25FN6O3
Molecular Weight392.44 g/mol
Exact Mass392.20
IUPAC Name5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid
SMILESCc1nncn1CCN1CCC(CNC(=O)c2cncc(F)c2)CC1.O=CO
InChIInChI=1S/C17H23FN6O.CH2O2/c1-13-22-21-12-24(13)7-6-23-4-2-14(3-5-23)9-20-17(25)15-8-16(18)11-19-10-15;2-1-3/h8,10-12,14H,2-7,9H2,1H3,(H,20,25);1H,(H,2,3)
InChIKeyJGVARZBTOWDVDV-UHFFFAOYSA-N
XLogP0.96
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid?
The IUPAC name of 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid (CID 154911795) is 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid.
What is the SMILES notation for 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid?
The canonical SMILES for 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid is Cc1nncn1CCN1CCC(CNC(=O)c2cncc(F)c2)CC1.O=CO.
What is the InChIKey of 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid?
The InChIKey is JGVARZBTOWDVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O.CH2O2/c1-13-22-21-12-24(13)7-6-23-4-2-14(3-5-23)9-20-17(25)15-8-16(18)11-19-10-15;2-1-3/h8,10-12,14H,2-7,9H2,1H3,(H,20,25);1H,(H,2,3).
What are the key properties of 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid?
5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid has a molecular weight of 392.44 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]methyl]pyridine-3-carboxamide;formic acid is sourced from PubChem (CID 154911795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).