1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide

C22H20FN7O — CID 24590273

IUPAC1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN7O/c1-14-24-20(28-30(14)16-10-8-15(23)9-11-16)22(31)27-19-21(29-12-4-5-13-29)26-18-7-3-2-6-17(18)25-19/h2-3,6-11H,4-5,12-13H2,1H3,(H,25,27,31)
InChIKeyNKAVIHVMIKMKPW-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.51
Rot. Bonds4

About 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 24590273) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide
PubChem CID24590273
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN7O/c1-14-24-20(28-30(14)16-10-8-15(23)9-11-16)22(31)27-19-21(29-12-4-5-13-29)26-18-7-3-2-6-17(18)25-19/h2-3,6-11H,4-5,12-13H2,1H3,(H,25,27,31)
InChIKeyNKAVIHVMIKMKPW-UHFFFAOYSA-N
XLogP3.51
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide (CID 24590273) is 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NKAVIHVMIKMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-14-24-20(28-30(14)16-10-8-15(23)9-11-16)22(31)27-19-21(29-12-4-5-13-29)26-18-7-3-2-6-17(18)25-19/h2-3,6-11H,4-5,12-13H2,1H3,(H,25,27,31).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24590273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).