N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide

C17H18BrFN4O2 — CID 166211702

IUPACN-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
SMILESCn1cc(C2CCN(C(=O)C(=O)Nc3cc(Br)ccc3F)CC2)cn1
InChIInChI=1S/C17H18BrFN4O2/c1-22-10-12(9-20-22)11-4-6-23(7-5-11)17(25)16(24)21-15-8-13(18)2-3-14(15)19/h2-3,8-11H,4-7H2,1H3,(H,21,24)
InChIKeyGNUVTWUGUDEVGZ-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.67
Rot. Bonds2

About N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide

N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide (PubChem CID 166211702) has the molecular formula C17H18BrFN4O2 and a molecular weight of 409.26 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
PubChem CID166211702
Molecular FormulaC17H18BrFN4O2
Molecular Weight409.26 g/mol
Exact Mass408.06
IUPAC NameN-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
SMILESCn1cc(C2CCN(C(=O)C(=O)Nc3cc(Br)ccc3F)CC2)cn1
InChIInChI=1S/C17H18BrFN4O2/c1-22-10-12(9-20-22)11-4-6-23(7-5-11)17(25)16(24)21-15-8-13(18)2-3-14(15)19/h2-3,8-11H,4-7H2,1H3,(H,21,24)
InChIKeyGNUVTWUGUDEVGZ-UHFFFAOYSA-N
XLogP2.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethoxy)-4-methylphenyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 166260394
N-(3-bromo-4-pyridinyl)-4-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 136521848
2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-N-(1-methylsulfinylpropan-2-yl)-2-oxoacetamide
CID 167756837
N-[2-methyl-2-(1-methylpyrazol-3-yl)propyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 167962588
N-(4-fluoro-2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 136526239
(3R)-N-(5-fluoro-4-methoxy-2-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124618863
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332
N-[(5-cyclobutyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 167918114
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111742839
N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293
1-methyl-5-[4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]pyridin-2-one
CID 127339699
4-(5-bromo-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991537

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide (CID 166211702) is N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide is Cn1cc(C2CCN(C(=O)C(=O)Nc3cc(Br)ccc3F)CC2)cn1.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?
The InChIKey is GNUVTWUGUDEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O2/c1-22-10-12(9-20-22)11-4-6-23(7-5-11)17(25)16(24)21-15-8-13(18)2-3-14(15)19/h2-3,8-11H,4-7H2,1H3,(H,21,24).
What are the key properties of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?
N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide has a molecular weight of 409.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 166211702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).