4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H28ClF3N6O3 — CID 146219471

About 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219471) has the molecular formula C24H28ClF3N6O3 and a molecular weight of 540.97 g/mol. Its IUPAC name is 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219471
• Molecular Formula: C24H28ClF3N6O3
• Molecular Weight: 540.97 g/mol
• Exact Mass: 540.19
• IUPAC Name: 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(C[C@H]1CC[C@@H]([C@@H]2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)O1)N1CCN(c2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C24H28ClF3N6O3/c25-15-3-6-20(29-13-15)32-8-10-33(11-9-32)21(35)12-16-4-5-19(37-16)17-2-1-7-34(17)18-14-30-31-23(36)22(18)24(26,27)28/h3,6,13-14,16-17,19H,1-2,4-5,7-12H2,(H,31,36)/t16-,17+,19+/m1/s1
• InChIKey: JYIKLIHSAXVETL-AOIWGVFYSA-N
• XLogP: 3.09
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.97
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219471) is 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(C[C@H]1CC[C@@H]([C@@H]2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)O1)N1CCN(c2ccc(Cl)cn2)CC1.

What is the InChIKey of 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is JYIKLIHSAXVETL-AOIWGVFYSA-N. The full InChI is InChI=1S/C24H28ClF3N6O3/c25-15-3-6-20(29-13-15)32-8-10-33(11-9-32)21(35)12-16-4-5-19(37-16)17-2-1-7-34(17)18-14-30-31-23(36)22(18)24(26,27)28/h3,6,13-14,16-17,19H,1-2,4-5,7-12H2,(H,31,36)/t16-,17+,19+/m1/s1.

What are the key properties of 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 540.97 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(2S,5R)-5-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).