1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide

C20H22FN7O — CID 75468783

IUPAC1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cn(Cc4cccc(F)c4)nn3)nc2)CC1
InChIInChI=1S/C20H22FN7O/c1-26-7-9-27(10-8-26)17-5-6-19(22-12-17)23-20(29)18-14-28(25-24-18)13-15-3-2-4-16(21)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,23,29)
InChIKeyBSVUFYDRKVDFAR-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.86
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide

1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide (PubChem CID 75468783) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
PubChem CID75468783
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cn(Cc4cccc(F)c4)nn3)nc2)CC1
InChIInChI=1S/C20H22FN7O/c1-26-7-9-27(10-8-26)17-5-6-19(22-12-17)23-20(29)18-14-28(25-24-18)13-15-3-2-4-16(21)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,23,29)
InChIKeyBSVUFYDRKVDFAR-UHFFFAOYSA-N
XLogP1.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide (CID 75468783) is 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide is CN1CCN(c2ccc(NC(=O)c3cn(Cc4cccc(F)c4)nn3)nc2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide?
The InChIKey is BSVUFYDRKVDFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-26-7-9-27(10-8-26)17-5-6-19(22-12-17)23-20(29)18-14-28(25-24-18)13-15-3-2-4-16(21)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,23,29).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 75468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).