N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide

C12H8F3IN4O — CID 164854074

IUPACN-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)ccn1)Nc1ccc(I)nn1
InChIInChI=1S/C12H8F3IN4O/c13-12(14,15)7-3-4-17-8(5-7)6-11(21)18-10-2-1-9(16)19-20-10/h1-5H,6H2,(H,18,20,21)
InChIKeyPHLGHDYXNRACGI-UHFFFAOYSA-N
MW408.12 g/mol
LogP2.68
Rot. Bonds3

About N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide

N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 164854074) has the molecular formula C12H8F3IN4O and a molecular weight of 408.12 g/mol. Its IUPAC name is N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID164854074
Molecular FormulaC12H8F3IN4O
Molecular Weight408.12 g/mol
Exact Mass407.97
IUPAC NameN-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESO=C(Cc1cc(C(F)(F)F)ccn1)Nc1ccc(I)nn1
InChIInChI=1S/C12H8F3IN4O/c13-12(14,15)7-3-4-17-8(5-7)6-11(21)18-10-2-1-9(16)19-20-10/h1-5H,6H2,(H,18,20,21)
InChIKeyPHLGHDYXNRACGI-UHFFFAOYSA-N
XLogP2.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide
CID 118627195
1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 139460854
2-(chloromethyl)-4-(trifluoromethyl)pyridine;hydrochloride
CID 121232314
N-[6-(2-fluorophenyl)pyridazin-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 167957492
[(1R,3S)-3-[3-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616670
N-cyclopropyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]acetamide
CID 66329445
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
2-thiophen-2-yl-N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]acetamide
CID 113048973
4-[(carbamoylamino)methyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 167934472
N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexanecarboxamide
CID 142586783
2-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxamide
CID 175935780

Frequently Asked Questions

What is the IUPAC name of N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide (CID 164854074) is N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide is O=C(Cc1cc(C(F)(F)F)ccn1)Nc1ccc(I)nn1.
What is the InChIKey of N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is PHLGHDYXNRACGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3IN4O/c13-12(14,15)7-3-4-17-8(5-7)6-11(21)18-10-2-1-9(16)19-20-10/h1-5H,6H2,(H,18,20,21).
What are the key properties of N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 408.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 164854074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).