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

C21H20F3N5O3 — CID 46885191

IUPAC6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1
InChIInChI=1S/C21H20F3N5O3/c1-2-32-17-9-8-14(12-27-17)19(30)25-10-11-26-20(31)16-13-29(15-6-4-3-5-7-15)28-18(16)21(22,23)24/h3-9,12-13H,2,10-11H2,1H3,(H,25,30)(H,26,31)
InChIKeyPBFHWAXLKCTDCS-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.84
Rot. Bonds8

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

6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 46885191) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID46885191
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1
InChIInChI=1S/C21H20F3N5O3/c1-2-32-17-9-8-14(12-27-17)19(30)25-10-11-26-20(31)16-13-29(15-6-4-3-5-7-15)28-18(16)21(22,23)24/h3-9,12-13H,2,10-11H2,1H3,(H,25,30)(H,26,31)
InChIKeyPBFHWAXLKCTDCS-UHFFFAOYSA-N
XLogP2.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.84
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 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide (CID 46885191) is 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.
What is the InChIKey of 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is PBFHWAXLKCTDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-2-32-17-9-8-14(12-27-17)19(30)25-10-11-26-20(31)16-13-29(15-6-4-3-5-7-15)28-18(16)21(22,23)24/h3-9,12-13H,2,10-11H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide?
6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46885191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).