N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide

C16H17BrF3N5O — CID 171994912

IUPACN-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC2CCCN(c3ncc(Br)cc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H17BrF3N5O/c1-24-6-4-13(23-24)15(26)22-11-3-2-5-25(9-11)14-12(16(18,19)20)7-10(17)8-21-14/h4,6-8,11H,2-3,5,9H2,1H3,(H,22,26)
InChIKeyUABGJNACWZHTNF-UHFFFAOYSA-N
MW432.24 g/mol
LogP3.00
Rot. Bonds3

About N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide

N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 171994912) has the molecular formula C16H17BrF3N5O and a molecular weight of 432.24 g/mol. Its IUPAC name is N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID171994912
Molecular FormulaC16H17BrF3N5O
Molecular Weight432.24 g/mol
Exact Mass431.06
IUPAC NameN-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC2CCCN(c3ncc(Br)cc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H17BrF3N5O/c1-24-6-4-13(23-24)15(26)22-11-3-2-5-25(9-11)14-12(16(18,19)20)7-10(17)8-21-14/h4,6-8,11H,2-3,5,9H2,1H3,(H,22,26)
InChIKeyUABGJNACWZHTNF-UHFFFAOYSA-N
XLogP3.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide (CID 171994912) is N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC2CCCN(c3ncc(Br)cc3C(F)(F)F)C2)n1.
What is the InChIKey of N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is UABGJNACWZHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N5O/c1-24-6-4-13(23-24)15(26)22-11-3-2-5-25(9-11)14-12(16(18,19)20)7-10(17)8-21-14/h4,6-8,11H,2-3,5,9H2,1H3,(H,22,26).
What are the key properties of N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide?
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 432.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 171994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).