N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide

C27H22FN7O — CID 146282394

IUPACN-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
SMILESCc1cccc(-c2nnc(C3CC(NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)n1
InChIInChI=1S/C27H22FN7O/c1-16-6-4-10-22(31-16)26-34-33-25(35(26)23-11-3-2-8-20(23)28)17-14-18(15-17)32-27(36)19-7-5-9-21-24(19)30-13-12-29-21/h2-13,17-18H,14-15H2,1H3,(H,32,36)
InChIKeyUEZKKJZVSAMTSH-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.40
Rot. Bonds5

About N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide

N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide (PubChem CID 146282394) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
PubChem CID146282394
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC NameN-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
SMILESCc1cccc(-c2nnc(C3CC(NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)n1
InChIInChI=1S/C27H22FN7O/c1-16-6-4-10-22(31-16)26-34-33-25(35(26)23-11-3-2-8-20(23)28)17-14-18(15-17)32-27(36)19-7-5-9-21-24(19)30-13-12-29-21/h2-13,17-18H,14-15H2,1H3,(H,32,36)
InChIKeyUEZKKJZVSAMTSH-UHFFFAOYSA-N
XLogP4.40
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide (CID 146282394) is N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide is Cc1cccc(-c2nnc(C3CC(NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)n1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?
The InChIKey is UEZKKJZVSAMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-16-6-4-10-22(31-16)26-34-33-25(35(26)23-11-3-2-8-20(23)28)17-14-18(15-17)32-27(36)19-7-5-9-21-24(19)30-13-12-29-21/h2-13,17-18H,14-15H2,1H3,(H,32,36).
What are the key properties of N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide?
N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 146282394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).