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

C23H26F3N7O4 — CID 175840649

About 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

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 (PubChem CID 175840649) has the molecular formula C23H26F3N7O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175840649
• Molecular Formula: C23H26F3N7O4
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.21
• IUPAC Name: 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
• SMILES: [2H]C([2H])(O[C@@H]1CCN([C@@H]2CCN(c3ccc(C#N)cn3)C[C@H]2O)C1=O)[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H26F3N7O4/c1-13(30-15-10-29-31-21(35)20(15)23(24,25)26)12-37-18-5-7-33(22(18)36)16-4-6-32(11-17(16)34)19-3-2-14(8-27)9-28-19/h2-3,9-10,13,16-18,34H,4-7,11-12H2,1H3,(H2,30,31,35)/t13-,16+,17+,18+/m0/s1/i12D2
• InChIKey: FVXNDRMQWFMTFP-TYCUFLPDSA-N
• XLogP: 1.11
• TPSA: 147.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C([2H])(O[C@@H]1CCN([C@@H]2CCN(c3ccc(C#N)cn3)C[C@H]2O)C1=O)[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is FVXNDRMQWFMTFP-TYCUFLPDSA-N. The full InChI is InChI=1S/C23H26F3N7O4/c1-13(30-15-10-29-31-21(35)20(15)23(24,25)26)12-37-18-5-7-33(22(18)36)16-4-6-32(11-17(16)34)19-3-2-14(8-27)9-28-19/h2-3,9-10,13,16-18,34H,4-7,11-12H2,1H3,(H2,30,31,35)/t13-,16+,17+,18+/m0/s1/i12D2.

What are the key properties of 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?

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 has a molecular weight of 523.51 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175840649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).