N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide

C28H23FN6O2 — CID 170281788

IUPACN-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide
SMILESCc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cc(O)cnc45)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C28H23FN6O2/c1-16-9-10-23(30-14-16)27-34-33-26(35(27)24-8-3-2-7-22(24)29)18-11-19(12-18)32-28(37)21-6-4-5-17-13-20(36)15-31-25(17)21/h2-10,13-15,18-19,36H,11-12H2,1H3,(H,32,37)
InChIKeyKRLWSUIQDMYRQA-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.71
Rot. Bonds5

About N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide

N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide (PubChem CID 170281788) has the molecular formula C28H23FN6O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide
PubChem CID170281788
Molecular FormulaC28H23FN6O2
Molecular Weight494.53 g/mol
Exact Mass494.19
IUPAC NameN-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide
SMILESCc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cc(O)cnc45)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C28H23FN6O2/c1-16-9-10-23(30-14-16)27-34-33-26(35(27)24-8-3-2-7-22(24)29)18-11-19(12-18)32-28(37)21-6-4-5-17-13-20(36)15-31-25(17)21/h2-10,13-15,18-19,36H,11-12H2,1H3,(H,32,37)
InChIKeyKRLWSUIQDMYRQA-UHFFFAOYSA-N
XLogP4.71
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide (CID 170281788) is N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide is Cc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cc(O)cnc45)C3)n2-c2ccccc2F)nc1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide?
The InChIKey is KRLWSUIQDMYRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2/c1-16-9-10-23(30-14-16)27-34-33-26(35(27)24-8-3-2-7-22(24)29)18-11-19(12-18)32-28(37)21-6-4-5-17-13-20(36)15-31-25(17)21/h2-10,13-15,18-19,36H,11-12H2,1H3,(H,32,37).
What are the key properties of N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide?
N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-hydroxyquinoline-8-carboxamide is sourced from PubChem (CID 170281788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).