1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone

C22H25F3N4O3S — CID 122544589

About 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone

1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone (PubChem CID 122544589) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone
• PubChem CID: 122544589
• Molecular Formula: C22H25F3N4O3S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.16
• IUPAC Name: 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone
• SMILES: CC(=O)C1=C(C(F)(F)F)NC(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)N=C1
• InChI: InChI=1S/C22H25F3N4O3S/c1-12(2)19-18-9-14-5-6-15(33(4,31)32)10-17(14)28(18)7-8-29(19)21-26-11-16(13(3)30)20(27-21)22(23,24)25/h5-6,9-12,19,21,27H,7-8H2,1-4H3/t19-,21?/m1/s1
• InChIKey: YBGBWVZXBMQNSQ-YMBRHYMPSA-N
• XLogP: 3.42
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone?

The IUPAC name of 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone (CID 122544589) is 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C(F)(F)F)NC(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)N=C1.

What is the InChIKey of 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone?

The InChIKey is YBGBWVZXBMQNSQ-YMBRHYMPSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-12(2)19-18-9-14-5-6-15(33(4,31)32)10-17(14)28(18)7-8-29(19)21-26-11-16(13(3)30)20(27-21)22(23,24)25/h5-6,9-12,19,21,27H,7-8H2,1-4H3/t19-,21?/m1/s1.

What are the key properties of 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone?

1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone has a molecular weight of 482.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 122544589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).