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

C24H30F3N7O4 — CID 167451911

IUPAC4-[[(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
SMILESC[C@@H](CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C4CC4)cn3)C[C@H]2O)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H30F3N7O4/c1-13(31-16-10-30-32-21(36)20(16)24(25,26)27)12-38-19-5-7-34(22(19)37)17-4-6-33(11-18(17)35)23-28-8-15(9-29-23)14-2-3-14/h8-10,13-14,17-19,35H,2-7,11-12H2,1H3,(H2,31,32,36)/t13-,17+,18+,19+/m0/s1
InChIKeyKMBNGIVBFCXZBR-JGNHQEBTSA-N
MW537.54 g/mol
LogP1.51
Rot. Bonds8

About 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

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 (PubChem CID 167451911) has the molecular formula C24H30F3N7O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID167451911
Molecular FormulaC24H30F3N7O4
Molecular Weight537.54 g/mol
Exact Mass537.23
IUPAC Name4-[[(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
SMILESC[C@@H](CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C4CC4)cn3)C[C@H]2O)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H30F3N7O4/c1-13(31-16-10-30-32-21(36)20(16)24(25,26)27)12-38-19-5-7-34(22(19)37)17-4-6-33(11-18(17)35)23-28-8-15(9-29-23)14-2-3-14/h8-10,13-14,17-19,35H,2-7,11-12H2,1H3,(H2,31,32,36)/t13-,17+,18+,19+/m0/s1
InChIKeyKMBNGIVBFCXZBR-JGNHQEBTSA-N
XLogP1.51
TPSA136.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219210
4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 157419098
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
(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one
CID 175504940
4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192270
5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
CID 175531236
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-[[(2S)-1-[3-[(11R)-5-cyclopropyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C4CC4)cn3)C[C@H]2O)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KMBNGIVBFCXZBR-JGNHQEBTSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c1-13(31-16-10-30-32-21(36)20(16)24(25,26)27)12-38-19-5-7-34(22(19)37)17-4-6-33(11-18(17)35)23-28-8-15(9-29-23)14-2-3-14/h8-10,13-14,17-19,35H,2-7,11-12H2,1H3,(H2,31,32,36)/t13-,17+,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.54 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167451911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).