N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C26H22F4N6O2 — CID 146282493

IUPACN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc(C(F)(F)F)n4)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C26H22F4N6O2/c1-2-38-17-10-11-19(31-14-17)24-35-34-23(36(24)21-8-4-3-6-18(21)27)15-12-16(13-15)32-25(37)20-7-5-9-22(33-20)26(28,29)30/h3-11,14-16H,2,12-13H2,1H3,(H,32,37)
InChIKeyXSHJKFIWMHSSTG-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.96
Rot. Bonds7

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

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 146282493) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID146282493
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc(C(F)(F)F)n4)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C26H22F4N6O2/c1-2-38-17-10-11-19(31-14-17)24-35-34-23(36(24)21-8-4-3-6-18(21)27)15-12-16(13-15)32-25(37)20-7-5-9-22(33-20)26(28,29)30/h3-11,14-16H,2,12-13H2,1H3,(H,32,37)
InChIKeyXSHJKFIWMHSSTG-UHFFFAOYSA-N
XLogP4.96
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 146282493) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc(C(F)(F)F)n4)C3)n2-c2ccccc2F)nc1.
What is the InChIKey of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XSHJKFIWMHSSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-2-38-17-10-11-19(31-14-17)24-35-34-23(36(24)21-8-4-3-6-18(21)27)15-12-16(13-15)32-25(37)20-7-5-9-22(33-20)26(28,29)30/h3-11,14-16H,2,12-13H2,1H3,(H,32,37).
What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).