2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide

C23H26F3N7O3 — CID 176525626

IUPAC2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide
SMILESCC(CONC(=O)CC1=CCN(c2ncc(C3CC3)cn2)CC1)NC1=C(C(F)(F)F)C(=C=O)NN=C1
InChIInChI=1S/C23H26F3N7O3/c1-14(30-18-11-29-31-19(12-34)21(18)23(24,25)26)13-36-32-20(35)8-15-4-6-33(7-5-15)22-27-9-17(10-28-22)16-2-3-16/h4,9-11,14,16,30-31H,2-3,5-8,13H2,1H3,(H,32,35)
InChIKeyIOZUKLGLEZDSOV-UHFFFAOYSA-N
MW505.50 g/mol
LogP2.03
Rot. Bonds9

About 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide

2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide (PubChem CID 176525626) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide.

Molecular Properties

Compound Name2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide
PubChem CID176525626
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC Name2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide
SMILESCC(CONC(=O)CC1=CCN(c2ncc(C3CC3)cn2)CC1)NC1=C(C(F)(F)F)C(=C=O)NN=C1
InChIInChI=1S/C23H26F3N7O3/c1-14(30-18-11-29-31-19(12-34)21(18)23(24,25)26)13-36-32-20(35)8-15-4-6-33(7-5-15)22-27-9-17(10-28-22)16-2-3-16/h4,9-11,14,16,30-31H,2-3,5-8,13H2,1H3,(H,32,35)
InChIKeyIOZUKLGLEZDSOV-UHFFFAOYSA-N
XLogP2.03
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
CID 170983027
1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one
CID 175434838
N-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 171478241
N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167085135
4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167085146
4-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167451911
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 114490365
2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid
CID 167173351
4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219590

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?
The IUPAC name of 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide (CID 176525626) is 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide.
What is the SMILES notation for 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?
The canonical SMILES for 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide is CC(CONC(=O)CC1=CCN(c2ncc(C3CC3)cn2)CC1)NC1=C(C(F)(F)F)C(=C=O)NN=C1.
What is the InChIKey of 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?
The InChIKey is IOZUKLGLEZDSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3/c1-14(30-18-11-29-31-19(12-34)21(18)23(24,25)26)13-36-32-20(35)8-15-4-6-33(7-5-15)22-27-9-17(10-28-22)16-2-3-16/h4,9-11,14,16,30-31H,2-3,5-8,13H2,1H3,(H,32,35).
What are the key properties of 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?
2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide has a molecular weight of 505.50 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-N-[2-[[6-(oxomethylidene)-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide is sourced from PubChem (CID 176525626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).