3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H23F6N7O3 — CID 167229131

About 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167229131) has the molecular formula C21H23F6N7O3 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 167229131
• Molecular Formula: C21H23F6N7O3
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CC[C@@H]1C[C@H](O)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H23F6N7O3/c22-20(23,24)12-9-28-19(29-10-12)33-5-3-32(4-6-33)17(36)2-1-13-7-14(35)11-34(13)16-8-15(21(25,26)27)18(37)31-30-16/h8-10,13-14,35H,1-7,11H2,(H,31,37)/t13-,14+/m1/s1
• InChIKey: IRXHYIYBIYVZMS-KGLIPLIRSA-N
• XLogP: 1.67
• TPSA: 118.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167229131) is 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CC[C@@H]1C[C@H](O)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is IRXHYIYBIYVZMS-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H23F6N7O3/c22-20(23,24)12-9-28-19(29-10-12)33-5-3-32(4-6-33)17(36)2-1-13-7-14(35)11-34(13)16-8-15(21(25,26)27)18(37)31-30-16/h8-10,13-14,35H,1-7,11H2,(H,31,37)/t13-,14+/m1/s1.

What are the key properties of 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 535.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167229131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).