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

C21H17F6N5O3 — CID 46865791

IUPACN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C21H17F6N5O3/c22-20(23,24)12-35-16-7-6-13(10-30-16)18(33)28-8-9-29-19(34)15-11-32(14-4-2-1-3-5-14)31-17(15)21(25,26)27/h1-7,10-11H,8-9,12H2,(H,28,33)(H,29,34)
InChIKeyQQBSDNDBBQAJAF-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.39
Rot. Bonds8

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

N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 46865791) has the molecular formula C21H17F6N5O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID46865791
Molecular FormulaC21H17F6N5O3
Molecular Weight501.39 g/mol
Exact Mass501.12
IUPAC NameN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C21H17F6N5O3/c22-20(23,24)12-35-16-7-6-13(10-30-16)18(33)28-8-9-29-19(34)15-11-32(14-4-2-1-3-5-14)31-17(15)21(25,26)27/h1-7,10-11H,8-9,12H2,(H,28,33)(H,29,34)
InChIKeyQQBSDNDBBQAJAF-UHFFFAOYSA-N
XLogP3.39
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 46865791) is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is QQBSDNDBBQAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O3/c22-20(23,24)12-35-16-7-6-13(10-30-16)18(33)28-8-9-29-19(34)15-11-32(14-4-2-1-3-5-14)31-17(15)21(25,26)27/h1-7,10-11H,8-9,12H2,(H,28,33)(H,29,34).
What are the key properties of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 46865791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).