2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C₄₅H₅₀F₆N₁₂O₈S₂ — CID 144981458

About 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 144981458) has the molecular formula C₄₅H₅₀F₆N₁₂O₈S₂ and a molecular weight of 1065.09 g/mol. Its IUPAC name is 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• PubChem CID: 144981458
• Molecular Formula: C₄₅H₅₀F₆N₁₂O₈S₂
• Molecular Weight: 1065.09 g/mol
• Exact Mass: 1064.32
• IUPAC Name: 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• SMILES: CNC(=O)c1cnc(N2CCn3c(nc4cc(COCN(C)C(=O)c5cnc(N6CCn7c(nc8cc(CO)c(S(C)(=O)=O)cc87)[C@H]6C(C)C)nc5C(F)(F)F)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C45H50F6N12O8S2/c1-22(2)34-38-55-28-13-24(19-64)32(72(7,67)68)15-30(28)60(38)9-12-63(34)43-54-18-27(37(58-43)45(49,50)51)41(66)59(6)21-71-20-25-14-29-31(16-33(25)73(8,69)70)61-10-11-62(35(23(3)4)39(61)56-29)42-53-17-26(40(65)52-5)36(57-42)44(46,47)48/h13-18,22-23,34-35,64H,9-12,19-21H2,1-8H3,(H,52,65)/t34-,35+/m1/s1
• InChIKey: BBGHQXGWEXREIV-GPOMZPHUSA-N
• XLogP: 5.34
• TPSA: 240.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.09
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 144981458) is 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CNC(=O)c1cnc(N2CCn3c(nc4cc(COCN(C)C(=O)c5cnc(N6CCn7c(nc8cc(CO)c(S(C)(=O)=O)cc87)[C@H]6C(C)C)nc5C(F)(F)F)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F.

What is the InChIKey of 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The InChIKey is BBGHQXGWEXREIV-GPOMZPHUSA-N. The full InChI is InChI=1S/C45H50F6N12O8S2/c1-22(2)34-38-55-28-13-24(19-64)32(72(7,67)68)15-30(28)60(38)9-12-63(34)43-54-18-27(37(58-43)45(49,50)51)41(66)59(6)21-71-20-25-14-29-31(16-33(25)73(8,69)70)61-10-11-62(35(23(3)4)39(61)56-29)42-53-17-26(40(65)52-5)36(57-42)44(46,47)48/h13-18,22-23,34-35,64H,9-12,19-21H2,1-8H3,(H,52,65)/t34-,35+/m1/s1.

What are the key properties of 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 1065.09 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 144981458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144981458 — identifiers, structure, computed properties (public domain)

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