(3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
C180H203ClF3N45O8S3 — CID 159812020
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1ccsc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](C)C3)c(C)cn2n1.Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)c(C)nn3C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3-c3ccccc3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3C(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccsc3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4c3CCCC4)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1
InChIInChI=1S/C31H32N6O.C27H32N6OS.C26H27F3N6O.C25H29N7O.C24H29ClN8O.C24H28N6O2S.C23H26N6OS/c1-21-18-35(20-24(21)17-32)30-22(2)19-37-29(33-30)16-27(34-37)28-14-8-9-15-36(28)31(38)26-13-7-6-12-25(26)23-10-4-3-5-11-23;1-17-13-31(15-19(17)12-28)26-18(2)14-33-25(29-26)11-22(30-33)23-8-5-6-10-32(23)27(34)21-16-35-24-9-4-3-7-20(21)24;1-16-13-33(15-18(16)12-30)24-17(2)14-35-23(31-24)11-21(32-35)22-9-5-6-10-34(22)25(36)19-7-3-4-8-20(19)26(27,28)29;1-16-7-6-9-27-23(16)25(33)31-10-5-4-8-21(31)20-11-22-28-24(18(3)14-32(22)29-20)30-13-17(2)19(12-26)15-30;1-14-11-31(13-17(14)10-26)23-15(2)12-33-20(27-23)9-18(29-33)19-7-5-6-8-32(19)24(34)22-21(25)16(3)28-30(22)4;1-15-12-28(14-17(15)11-25)23-16(2)13-30-21(26-23)10-18(27-30)19-6-4-5-8-29(19)24(31)22-20(32-3)7-9-33-22;1-15-11-27(13-18(15)10-24)22-16(2)12-29-21(25-22)9-19(26-29)20-5-3-4-7-28(20)23(30)17-6-8-31-14-17/h3-7,10-13,16,19,21,24,28H,8-9,14-15,18,20H2,1-2H3;11,14,16-17,19,23H,3-10,13,15H2,1-2H3;3-4,7-8,11,14,16,18,22H,5-6,9-10,13,15H2,1-2H3;6-7,9,11,14,17,19,21H,4-5,8,10,13,15H2,1-3H3;9,12,14,17,19H,5-8,11,13H2,1-4H3;7,9-10,13,15,17,19H,4-6,8,12,14H2,1-3H3;6,8-9,12,14-15,18,20H,3-5,7,11,13H2,1-2H3/t21-,24+,28-;17-,19+,23-;16-,18+,22-;17-,19+,21-;14-,17+,19-;15-,17+,19-;15-,18+,20-/m0000000/s1
InChIKeyNLDOJVQRQZCJJJ-RBRGFFBOSA-N
MW3313.56 g/mol
LogP31.16
Rot. Bonds23
About (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
(3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 159812020) has the molecular formula C180H203ClF3N45O8S3 and a molecular weight of 3313.56 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
Molecular Properties
| Compound Name | (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile |
|---|---|
| PubChem CID | 159812020 |
| Molecular Formula | C180H203ClF3N45O8S3 |
| Molecular Weight | 3313.56 g/mol |
| Exact Mass | 3310.57 |
| IUPAC Name | (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile |
| SMILES | COc1ccsc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](C)C3)c(C)cn2n1.Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)c(C)nn3C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3-c3ccccc3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3C(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccsc3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4c3CCCC4)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1 |
| InChI | InChI=1S/C31H32N6O.C27H32N6OS.C26H27F3N6O.C25H29N7O.C24H29ClN8O.C24H28N6O2S.C23H26N6OS/c1-21-18-35(20-24(21)17-32)30-22(2)19-37-29(33-30)16-27(34-37)28-14-8-9-15-36(28)31(38)26-13-7-6-12-25(26)23-10-4-3-5-11-23;1-17-13-31(15-19(17)12-28)26-18(2)14-33-25(29-26)11-22(30-33)23-8-5-6-10-32(23)27(34)21-16-35-24-9-4-3-7-20(21)24;1-16-13-33(15-18(16)12-30)24-17(2)14-35-23(31-24)11-21(32-35)22-9-5-6-10-34(22)25(36)19-7-3-4-8-20(19)26(27,28)29;1-16-7-6-9-27-23(16)25(33)31-10-5-4-8-21(31)20-11-22-28-24(18(3)14-32(22)29-20)30-13-17(2)19(12-26)15-30;1-14-11-31(13-17(14)10-26)23-15(2)12-33-20(27-23)9-18(29-33)19-7-5-6-8-32(19)24(34)22-21(25)16(3)28-30(22)4;1-15-12-28(14-17(15)11-25)23-16(2)13-30-21(26-23)10-18(27-30)19-6-4-5-8-29(19)24(31)22-20(32-3)7-9-33-22;1-15-11-27(13-18(15)10-24)22-16(2)12-29-21(25-22)9-19(26-29)20-5-3-4-7-28(20)23(30)17-6-8-31-14-17/h3-7,10-13,16,19,21,24,28H,8-9,14-15,18,20H2,1-2H3;11,14,16-17,19,23H,3-10,13,15H2,1-2H3;3-4,7-8,11,14,16,18,22H,5-6,9-10,13,15H2,1-2H3;6-7,9,11,14,17,19,21H,4-5,8,10,13,15H2,1-3H3;9,12,14,17,19H,5-8,11,13H2,1-4H3;7,9-10,13,15,17,19H,4-6,8,12,14H2,1-3H3;6,8-9,12,14-15,18,20H,3-5,7,11,13H2,1-2H3/t21-,24+,28-;17-,19+,23-;16-,18+,22-;17-,19+,21-;14-,17+,19-;15-,17+,19-;15-,18+,20-/m0000000/s1 |
| InChIKey | NLDOJVQRQZCJJJ-RBRGFFBOSA-N |
| XLogP | 31.16 |
| TPSA | 582.65 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 240 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3313.56 |
| LogP ≤ 5 | 31.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 49 |
Frequently Asked Questions
What is the IUPAC name of (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 159812020) is (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is COc1ccsc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](C)C3)c(C)cn2n1.Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)c(C)nn3C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3-c3ccccc3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3C(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccsc3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4c3CCCC4)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.
What is the InChIKey of (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is NLDOJVQRQZCJJJ-RBRGFFBOSA-N. The full InChI is InChI=1S/C31H32N6O.C27H32N6OS.C26H27F3N6O.C25H29N7O.C24H29ClN8O.C24H28N6O2S.C23H26N6OS/c1-21-18-35(20-24(21)17-32)30-22(2)19-37-29(33-30)16-27(34-37)28-14-8-9-15-36(28)31(38)26-13-7-6-12-25(26)23-10-4-3-5-11-23;1-17-13-31(15-19(17)12-28)26-18(2)14-33-25(29-26)11-22(30-33)23-8-5-6-10-32(23)27(34)21-16-35-24-9-4-3-7-20(21)24;1-16-13-33(15-18(16)12-30)24-17(2)14-35-23(31-24)11-21(32-35)22-9-5-6-10-34(22)25(36)19-7-3-4-8-20(19)26(27,28)29;1-16-7-6-9-27-23(16)25(33)31-10-5-4-8-21(31)20-11-22-28-24(18(3)14-32(22)29-20)30-13-17(2)19(12-26)15-30;1-14-11-31(13-17(14)10-26)23-15(2)12-33-20(27-23)9-18(29-33)19-7-5-6-8-32(19)24(34)22-21(25)16(3)28-30(22)4;1-15-12-28(14-17(15)11-25)23-16(2)13-30-21(26-23)10-18(27-30)19-6-4-5-8-29(19)24(31)22-20(32-3)7-9-33-22;1-15-11-27(13-18(15)10-24)22-16(2)12-29-21(25-22)9-19(26-29)20-5-3-4-7-28(20)23(30)17-6-8-31-14-17/h3-7,10-13,16,19,21,24,28H,8-9,14-15,18,20H2,1-2H3;11,14,16-17,19,23H,3-10,13,15H2,1-2H3;3-4,7-8,11,14,16,18,22H,5-6,9-10,13,15H2,1-2H3;6-7,9,11,14,17,19,21H,4-5,8,10,13,15H2,1-3H3;9,12,14,17,19H,5-8,11,13H2,1-4H3;7,9-10,13,15,17,19H,4-6,8,12,14H2,1-3H3;6,8-9,12,14-15,18,20H,3-5,7,11,13H2,1-2H3/t21-,24+,28-;17-,19+,23-;16-,18+,22-;17-,19+,21-;14-,17+,19-;15-,17+,19-;15-,18+,20-/m0000000/s1.
What are the key properties of (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 3313.56 g/mol, XLogP of 31.16, 23 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(2S)-1-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3-methoxythiophene-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(3-methylpyridine-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(thiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 159812020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159812020 — identifiers, structure, computed properties (public domain)
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