2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C24H32FN5O2S — CID 40863658

About 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 40863658) has the molecular formula C24H32FN5O2S and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 40863658
• Molecular Formula: C24H32FN5O2S
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.23
• IUPAC Name: 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C24H32FN5O2S/c1-15-12-21(17(3)29(15)16(2)13-32-7)22(31)14-33-24-27-26-23(18(4)28(5)6)30(24)20-10-8-19(25)9-11-20/h8-12,16,18H,13-14H2,1-7H3/t16-,18-/m1/s1
• InChIKey: ZOTGJVQIINHEOU-SJLPKXTDSA-N
• XLogP: 4.63
• TPSA: 65.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 40863658) is 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1C.

What is the InChIKey of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is ZOTGJVQIINHEOU-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H32FN5O2S/c1-15-12-21(17(3)29(15)16(2)13-32-7)22(31)14-33-24-27-26-23(18(4)28(5)6)30(24)20-10-8-19(25)9-11-20/h8-12,16,18H,13-14H2,1-7H3/t16-,18-/m1/s1.

What are the key properties of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 473.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 40863658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).