1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

C18H22FN9O2 — CID 118640583

IUPAC1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccc(C)nc3)nn2)nn1
InChIInChI=1S/C18H22FN9O2/c1-12-3-4-13(7-21-12)8-22-18(30)16-11-28(26-24-16)9-14(19)5-6-27-10-15(23-25-27)17(29)20-2/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,20,29)(H,22,30)
InChIKeyRCAKKQGILZIJCK-UHFFFAOYSA-N
MW415.43 g/mol
LogP0.29
Rot. Bonds9

About 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640583) has the molecular formula C18H22FN9O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640583
Molecular FormulaC18H22FN9O2
Molecular Weight415.43 g/mol
Exact Mass415.19
IUPAC Name1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccc(C)nc3)nn2)nn1
InChIInChI=1S/C18H22FN9O2/c1-12-3-4-13(7-21-12)8-22-18(30)16-11-28(26-24-16)9-14(19)5-6-27-10-15(23-25-27)17(29)20-2/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,20,29)(H,22,30)
InChIKeyRCAKKQGILZIJCK-UHFFFAOYSA-N
XLogP0.29
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640583) is 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccc(C)nc3)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is RCAKKQGILZIJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN9O2/c1-12-3-4-13(7-21-12)8-22-18(30)16-11-28(26-24-16)9-14(19)5-6-27-10-15(23-25-27)17(29)20-2/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,20,29)(H,22,30).
What are the key properties of 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).