1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen

C100H127F7N12O13S — CID 157049844

About 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen

1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen (PubChem CID 157049844) has the molecular formula C100H127F7N12O13S and a molecular weight of 1870.24 g/mol. Its IUPAC name is 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen
• PubChem CID: 157049844
• Molecular Formula: C100H127F7N12O13S
• Molecular Weight: 1870.24 g/mol
• Exact Mass: 1868.93
• IUPAC Name: 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen
• SMILES: CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(C(C)(C)O)c(F)c2)CC1.CCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.COCCN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(C(C)(C)O)cc1)CC2.C[C@H]1Cn2c(C(=O)C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(S(=O)(=O)C4CC4)cc3)CC2)N1C.[H][H]
• InChI: InChI=1S/C26H35N3O3.C25H28F3N3O4S.C25H32F3N3O3.C24H30FN3O3.H2/c1-6-22(30)21-8-10-24-26(27(5)15-16-29(21)24)11-13-28(14-12-26)25(31)20-7-9-23(19(4)17-20)32-18(2)3;1-16-15-31-20(22(32)25(26,27)28)9-10-21(31)24(29(16)2)11-13-30(14-12-24)23(33)17-3-5-18(6-4-17)36(34,35)19-7-8-19;1-23(2,33)19-6-4-18(5-7-19)22(32)29-12-10-24(11-13-29)20-8-9-21(25(26,27)28)31(20)15-14-30(24)16-17-34-3;1-16(29)20-7-8-21-24(26(4)13-14-28(20)21)9-11-27(12-10-24)22(30)17-5-6-18(19(25)15-17)23(2,3)31;/h7-10,17-18H,6,11-16H2,1-5H3;3-6,9-10,16,19H,7-8,11-15H2,1-2H3;4-9,33H,10-17H2,1-3H3;5-8,15,31H,9-14H2,1-4H3;1H/t;16-;;;/m.0.../s1
• InChIKey: AABIRHZFXWVIQQ-GYJLBGKZSA-N
• XLogP: 15.10
• TPSA: 258.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.24
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?

The IUPAC name of 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen (CID 157049844) is 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen.

What is the SMILES notation for 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?

The canonical SMILES for 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen is CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(C(C)(C)O)c(F)c2)CC1.CCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.COCCN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(C(C)(C)O)cc1)CC2.C[C@H]1Cn2c(C(=O)C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(S(=O)(=O)C4CC4)cc3)CC2)N1C.[H][H].

What is the InChIKey of 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?

The InChIKey is AABIRHZFXWVIQQ-GYJLBGKZSA-N. The full InChI is InChI=1S/C26H35N3O3.C25H28F3N3O4S.C25H32F3N3O3.C24H30FN3O3.H2/c1-6-22(30)21-8-10-24-26(27(5)15-16-29(21)24)11-13-28(14-12-26)25(31)20-7-9-23(19(4)17-20)32-18(2)3;1-16-15-31-20(22(32)25(26,27)28)9-10-21(31)24(29(16)2)11-13-30(14-12-24)23(33)17-3-5-18(6-4-17)36(34,35)19-7-8-19;1-23(2,33)19-6-4-18(5-7-19)22(32)29-12-10-24(11-13-29)20-8-9-21(25(26,27)28)31(20)15-14-30(24)16-17-34-3;1-16(29)20-7-8-21-24(26(4)13-14-28(20)21)9-11-27(12-10-24)22(30)17-5-6-18(19(25)15-17)23(2,3)31;/h7-10,17-18H,6,11-16H2,1-5H3;3-6,9-10,16,19H,7-8,11-15H2,1-2H3;4-9,33H,10-17H2,1-3H3;5-8,15,31H,9-14H2,1-4H3;1H/t;16-;;;/m.0.../s1.

What are the key properties of 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?

1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen has a molecular weight of 1870.24 g/mol, XLogP of 15.10, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1'-(4-cyclopropylsulfonylbenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[4-(2-hydroxypropan-2-yl)phenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen is sourced from PubChem (CID 157049844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).