N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

C21H20F3N5O2 — CID 30296091

IUPACN-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N(C)C)nc1
InChIInChI=1S/C21H20F3N5O2/c1-12-18(19(30)20(31)26-15-8-9-17(25-11-15)28(3)4)13(2)29(27-12)16-7-5-6-14(10-16)21(22,23)24/h5-11H,1-4H3,(H,26,31)
InChIKeyBFGDMPRPCVDAKA-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.79
Rot. Bonds5

About N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (PubChem CID 30296091) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
PubChem CID30296091
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N(C)C)nc1
InChIInChI=1S/C21H20F3N5O2/c1-12-18(19(30)20(31)26-15-8-9-17(25-11-15)28(3)4)13(2)29(27-12)16-7-5-6-14(10-16)21(22,23)24/h5-11H,1-4H3,(H,26,31)
InChIKeyBFGDMPRPCVDAKA-UHFFFAOYSA-N
XLogP3.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (CID 30296091) is N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N(C)C)nc1.
What is the InChIKey of N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The InChIKey is BFGDMPRPCVDAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-18(19(30)20(31)26-15-8-9-17(25-11-15)28(3)4)13(2)29(27-12)16-7-5-6-14(10-16)21(22,23)24/h5-11H,1-4H3,(H,26,31).
What are the key properties of N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 431.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-3-pyridinyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 30296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).