(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide
C73H89F10N13O7S — CID 161411662
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.Cc1cc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)ccc1OC(C)C.Cc1cc(C)n2ncc(C(=O)N3CCC4(CC3)c3ccc(C(F)(F)F)n3CCN4C)c2n1
InChIInChI=1S/C27H35F3N4O4S.C24H29F4N3O2.C22H25F3N6O/c1-4-14-33(15-5-2)39(37,38)21-8-6-20(7-9-21)25(36)32-16-12-26(13-17-32)23-11-10-22(24(35)27(28,29)30)34(23)19-18-31(26)3;1-15(2)33-19-6-5-17(13-16(19)3)22(32)30-9-7-23(8-10-30)21-18(25)14-20(24(26,27)28)31(21)12-11-29(23)4;1-14-12-15(2)31-19(27-14)16(13-26-31)20(32)29-8-6-21(7-9-29)17-4-5-18(22(23,24)25)30(17)11-10-28(21)3/h6-11H,4-5,12-19H2,1-3H3;5-6,13-15H,7-12H2,1-4H3;4-5,12-13H,6-11H2,1-3H3
InChIKeyVVNUYTGGINLGAI-UHFFFAOYSA-N
MW1482.65 g/mol
LogP12.18
Rot. Bonds12
About (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 161411662) has the molecular formula C73H89F10N13O7S and a molecular weight of 1482.65 g/mol. Its IUPAC name is (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide.
Molecular Properties
| Compound Name | (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide |
|---|---|
| PubChem CID | 161411662 |
| Molecular Formula | C73H89F10N13O7S |
| Molecular Weight | 1482.65 g/mol |
| Exact Mass | 1481.66 |
| IUPAC Name | (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide |
| SMILES | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.Cc1cc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)ccc1OC(C)C.Cc1cc(C)n2ncc(C(=O)N3CCC4(CC3)c3ccc(C(F)(F)F)n3CCN4C)c2n1 |
| InChI | InChI=1S/C27H35F3N4O4S.C24H29F4N3O2.C22H25F3N6O/c1-4-14-33(15-5-2)39(37,38)21-8-6-20(7-9-21)25(36)32-16-12-26(13-17-32)23-11-10-22(24(35)27(28,29)30)34(23)19-18-31(26)3;1-15(2)33-19-6-5-17(13-16(19)3)22(32)30-9-7-23(8-10-30)21-18(25)14-20(24(26,27)28)31(21)12-11-29(23)4;1-14-12-15(2)31-19(27-14)16(13-26-31)20(32)29-8-6-21(7-9-29)17-4-5-18(22(23,24)25)30(17)11-10-28(21)3/h6-11H,4-5,12-19H2,1-3H3;5-6,13-15H,7-12H2,1-4H3;4-5,12-13H,6-11H2,1-3H3 |
| InChIKey | VVNUYTGGINLGAI-UHFFFAOYSA-N |
| XLogP | 12.18 |
| TPSA | 179.31 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1482.65 |
| LogP ≤ 5 | 12.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide (CID 161411662) is (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.Cc1cc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)ccc1OC(C)C.Cc1cc(C)n2ncc(C(=O)N3CCC4(CC3)c3ccc(C(F)(F)F)n3CCN4C)c2n1.
What is the InChIKey of (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is VVNUYTGGINLGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4S.C24H29F4N3O2.C22H25F3N6O/c1-4-14-33(15-5-2)39(37,38)21-8-6-20(7-9-21)25(36)32-16-12-26(13-17-32)23-11-10-22(24(35)27(28,29)30)34(23)19-18-31(26)3;1-15(2)33-19-6-5-17(13-16(19)3)22(32)30-9-7-23(8-10-30)21-18(25)14-20(24(26,27)28)31(21)12-11-29(23)4;1-14-12-15(2)31-19(27-14)16(13-26-31)20(32)29-8-6-21(7-9-29)17-4-5-18(22(23,24)25)30(17)11-10-28(21)3/h6-11H,4-5,12-19H2,1-3H3;5-6,13-15H,7-12H2,1-4H3;4-5,12-13H,6-11H2,1-3H3.
What are the key properties of (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide?
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 1482.65 g/mol, XLogP of 12.18, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 161411662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161411662 — identifiers, structure, computed properties (public domain)
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