1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C76H91F10N9O11S — CID 160819521

About 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 160819521) has the molecular formula C76H91F10N9O11S and a molecular weight of 1528.66 g/mol. Its IUPAC name is 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• PubChem CID: 160819521
• Molecular Formula: C76H91F10N9O11S
• Molecular Weight: 1528.66 g/mol
• Exact Mass: 1527.64
• IUPAC Name: 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• SMILES: CC1(C)Cn2c(C(=O)C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(OCC4CC4)c(F)c3)CC2)N1.CCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1OCC.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)C(C)C.[H][H]
• InChI: InChI=1S/C26H29F4N3O3.C25H30F3N3O4S.C25H30F3N3O4.H2/c1-24(2)15-33-19(22(34)26(28,29)30)6-8-21(33)25(31-24)9-11-32(12-10-25)23(35)17-5-7-20(18(27)13-17)36-14-16-3-4-16;1-16(2)36(34,35)20-7-5-18(15-17(20)3)23(33)30-11-9-24(10-12-30)21-8-6-19(22(32)25(26,27)28)31(21)14-13-29(24)4;1-4-34-19-8-6-17(16-20(19)35-5-2)23(33)30-12-10-24(11-13-30)21-9-7-18(22(32)25(26,27)28)31(21)15-14-29(24)3;/h5-8,13,16,31H,3-4,9-12,14-15H2,1-2H3;5-8,15-16H,9-14H2,1-4H3;6-9,16H,4-5,10-15H2,1-3H3;1H
• InChIKey: SFITVIDTQMNZRH-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 207.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.66
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The IUPAC name of 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 160819521) is 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

What is the SMILES notation for 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The canonical SMILES for 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is CC1(C)Cn2c(C(=O)C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(OCC4CC4)c(F)c3)CC2)N1.CCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1OCC.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)C(C)C.[H][H].

What is the InChIKey of 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The InChIKey is SFITVIDTQMNZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O3.C25H30F3N3O4S.C25H30F3N3O4.H2/c1-24(2)15-33-19(22(34)26(28,29)30)6-8-21(33)25(31-24)9-11-32(12-10-25)23(35)17-5-7-20(18(27)13-17)36-14-16-3-4-16;1-16(2)36(34,35)20-7-5-18(15-17(20)3)23(33)30-11-9-24(10-12-30)21-8-6-19(22(32)25(26,27)28)31(21)14-13-29(24)4;1-4-34-19-8-6-17(16-20(19)35-5-2)23(33)30-12-10-24(11-13-30)21-9-7-18(22(32)25(26,27)28)31(21)15-14-29(24)3;/h5-8,13,16,31H,3-4,9-12,14-15H2,1-2H3;5-8,15-16H,9-14H2,1-4H3;6-9,16H,4-5,10-15H2,1-3H3;1H.

What are the key properties of 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 1528.66 g/mol, XLogP of 12.83, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-(3,4-diethoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(3-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 160819521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).