N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C21H26F3N7O4 — CID 174218090

IUPACN-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)c1c(NCCCONC(=O)CC2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C21H26F3N7O4/c1-13(32)18-16(12-28-29-19(18)34)25-5-2-8-35-30-17(33)9-14-3-6-31(7-4-14)20-26-10-15(11-27-20)21(22,23)24/h10-12,14H,2-9H2,1H3,(H,30,33)(H2,25,29,34)
InChIKeyLTGGSXOIMGTNRQ-UHFFFAOYSA-N
MW497.48 g/mol
LogP1.94
Rot. Bonds10

About N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 174218090) has the molecular formula C21H26F3N7O4 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
PubChem CID174218090
Molecular FormulaC21H26F3N7O4
Molecular Weight497.48 g/mol
Exact Mass497.20
IUPAC NameN-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)c1c(NCCCONC(=O)CC2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C21H26F3N7O4/c1-13(32)18-16(12-28-29-19(18)34)25-5-2-8-35-30-17(33)9-14-3-6-31(7-4-14)20-26-10-15(11-27-20)21(22,23)24/h10-12,14H,2-9H2,1H3,(H,30,33)(H2,25,29,34)
InChIKeyLTGGSXOIMGTNRQ-UHFFFAOYSA-N
XLogP1.94
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 175401762
2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide
CID 175401773
methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292
5-ethanimidoyl-4-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1H-pyridazin-6-one
CID 174354076
N-(2-aminoethyl)-2,6-dimethyl-4-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 44608374
N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 170168767
5-(trifluoromethyl)-4-[[(1E)-1-[2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxyimino]propan-2-yl]amino]-1H-pyridazin-6-one
CID 174218156
N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide
CID 170167857
5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
CID 161459219
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
4-[2-[3-cyclobutylidene-2-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 156733362
2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 165392919

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 174218090) is N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is CC(=O)c1c(NCCCONC(=O)CC2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O.
What is the InChIKey of N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The InChIKey is LTGGSXOIMGTNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O4/c1-13(32)18-16(12-28-29-19(18)34)25-5-2-8-35-30-17(33)9-14-3-6-31(7-4-14)20-26-10-15(11-27-20)21(22,23)24/h10-12,14H,2-9H2,1H3,(H,30,33)(H2,25,29,34).
What are the key properties of N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 497.48 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-acetyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 174218090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).