3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane

C23H19BrF3N5O — CID 143484593

IUPAC3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane
SMILESCC.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrF3N5O.C2H6/c22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;1-2/h1-12H,(H,27,28,31);1-2H3
InChIKeyYNAYLVTUWPVATM-UHFFFAOYSA-N
MW518.34 g/mol
LogP6.39
Rot. Bonds4

About 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane

3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane (PubChem CID 143484593) has the molecular formula C23H19BrF3N5O and a molecular weight of 518.34 g/mol. Its IUPAC name is 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane.

Molecular Properties

Compound Name3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane
PubChem CID143484593
Molecular FormulaC23H19BrF3N5O
Molecular Weight518.34 g/mol
Exact Mass517.07
IUPAC Name3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane
SMILESCC.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrF3N5O.C2H6/c22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;1-2/h1-12H,(H,27,28,31);1-2H3
InChIKeyYNAYLVTUWPVATM-UHFFFAOYSA-N
XLogP6.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane with MolForge

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Related Compounds

4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454244
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Phenyl-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
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Pyridine-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
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N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-3-yl)benzamide
CID 17748379
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridazin-3-yl)benzamide
CID 50899554
N-[5-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyrimidin-2-yl]-benzamide
CID 52940693
N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyrazin-2-yl)benzamide
CID 52946747
US9586948, Example 18
CID 117872469
US9834554, Example 11
CID 118173541
US9834554, Example 21
CID 118190729
[4-(3,5-dimethylpyrazolyl)phenyl]-N-(2-pyridyl)carboxamide
CID 663966

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane?
The IUPAC name of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane (CID 143484593) is 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane.
What is the SMILES notation for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane?
The canonical SMILES for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane is CC.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane?
The InChIKey is YNAYLVTUWPVATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N5O.C2H6/c22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;1-2/h1-12H,(H,27,28,31);1-2H3.
What are the key properties of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane?
3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane has a molecular weight of 518.34 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethane is sourced from PubChem (CID 143484593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).