5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

C32H38F3N7O5 — CID 167451914

IUPAC5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(N[C@@H](C)CO[C@@H]3CCN([C@@H]4CCN(c5ncc(C6CC6)cn5)C[C@H]4O)C3=O)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C32H38F3N7O5/c1-19(39-24-15-38-42(30(45)28(24)32(33,34)35)16-20-3-7-23(46-2)8-4-20)18-47-27-10-12-41(29(27)44)25-9-11-40(17-26(25)43)31-36-13-22(14-37-31)21-5-6-21/h3-4,7-8,13-15,19,21,25-27,39,43H,5-6,9-12,16-18H2,1-2H3/t19-,25+,26+,27+/m0/s1
InChIKeyLEXWZOIKSACXGF-QSFFNLKPSA-N
MW657.69 g/mol
LogP3.04
Rot. Bonds11

About 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 167451914) has the molecular formula C32H38F3N7O5 and a molecular weight of 657.69 g/mol. Its IUPAC name is 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID167451914
Molecular FormulaC32H38F3N7O5
Molecular Weight657.69 g/mol
Exact Mass657.29
IUPAC Name5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(N[C@@H](C)CO[C@@H]3CCN([C@@H]4CCN(c5ncc(C6CC6)cn5)C[C@H]4O)C3=O)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C32H38F3N7O5/c1-19(39-24-15-38-42(30(45)28(24)32(33,34)35)16-20-3-7-23(46-2)8-4-20)18-47-27-10-12-41(29(27)44)25-9-11-40(17-26(25)43)31-36-13-22(14-37-31)21-5-6-21/h3-4,7-8,13-15,19,21,25-27,39,43H,5-6,9-12,16-18H2,1-2H3/t19-,25+,26+,27+/m0/s1
InChIKeyLEXWZOIKSACXGF-QSFFNLKPSA-N
XLogP3.04
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 175375319
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
CID 146218655
ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
CID 164854862
2-[(4-methoxyphenyl)methyl]-5-[1-[[5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 175534864
2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 174228122
5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 170775634
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]pyridazin-3-one
CID 171612843
2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 174228095
6-[(3R,4R)-4-[(3R)-3-[(2S)-1,1-dideuterio-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile
CID 175840649
2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
CID 174227949
tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate
CID 175375320

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 167451914) is 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(Cn2ncc(N[C@@H](C)CO[C@@H]3CCN([C@@H]4CCN(c5ncc(C6CC6)cn5)C[C@H]4O)C3=O)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is LEXWZOIKSACXGF-QSFFNLKPSA-N. The full InChI is InChI=1S/C32H38F3N7O5/c1-19(39-24-15-38-42(30(45)28(24)32(33,34)35)16-20-3-7-23(46-2)8-4-20)18-47-27-10-12-41(29(27)44)25-9-11-40(17-26(25)43)31-36-13-22(14-37-31)21-5-6-21/h3-4,7-8,13-15,19,21,25-27,39,43H,5-6,9-12,16-18H2,1-2H3/t19-,25+,26+,27+/m0/s1.
What are the key properties of 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 657.69 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167451914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).