N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C27H24F3N5O4 — CID 24782698

IUPACN-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cn(-c2ccccc2)nc1OCc1ccccc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C27H24F3N5O4/c28-27(29,30)18-39-23-12-11-20(15-33-23)24(36)31-13-14-32-25(37)22-16-35(21-9-5-2-6-10-21)34-26(22)38-17-19-7-3-1-4-8-19/h1-12,15-16H,13-14,17-18H2,(H,31,36)(H,32,37)
InChIKeyDFZKBAPOFGLJNH-UHFFFAOYSA-N
MW539.51 g/mol
LogP3.95
Rot. Bonds11

About N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 24782698) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID24782698
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC NameN-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cn(-c2ccccc2)nc1OCc1ccccc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C27H24F3N5O4/c28-27(29,30)18-39-23-12-11-20(15-33-23)24(36)31-13-14-32-25(37)22-16-35(21-9-5-2-6-10-21)34-26(22)38-17-19-7-3-1-4-8-19/h1-12,15-16H,13-14,17-18H2,(H,31,36)(H,32,37)
InChIKeyDFZKBAPOFGLJNH-UHFFFAOYSA-N
XLogP3.95
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 24782698) is N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1OCc1ccccc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is DFZKBAPOFGLJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c28-27(29,30)18-39-23-12-11-20(15-33-23)24(36)31-13-14-32-25(37)22-16-35(21-9-5-2-6-10-21)34-26(22)38-17-19-7-3-1-4-8-19/h1-12,15-16H,13-14,17-18H2,(H,31,36)(H,32,37).
What are the key properties of N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 24782698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).