N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

C25H23ClN6O2 — CID 146282398

IUPACN-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2Cl)nc1
InChIInChI=1S/C25H23ClN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)
InChIKeyWXHQJVREYJBTMB-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide (PubChem CID 146282398) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
PubChem CID146282398
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC NameN-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2Cl)nc1
InChIInChI=1S/C25H23ClN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)
InChIKeyWXHQJVREYJBTMB-UHFFFAOYSA-N
XLogP4.45
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.45
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-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide (CID 146282398) is N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2Cl)nc1.
What is the InChIKey of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The InChIKey is WXHQJVREYJBTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33).
What are the key properties of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 146282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).