Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride
C152H204BrClIN35O12 — CID 158093184
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride
SMILESC1CCNC1.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCC4)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCC1)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCC3)n[nH]c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.Cc1nc2c(N3CCCC3)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C33H45N7O3.C32H42BrN7O3.C32H43N7O3.C28H35IN6O3.C23H29N7.C4H9N.ClH/c1-22-28(36-29-26(34-22)30(38-16-8-9-17-38)37-40(29)25-13-7-10-20-42-25)39-18-14-33(15-19-39)21-23-11-5-6-12-24(23)27(33)35-31(41)43-32(2,3)4;1-31(2,3)43-30(41)35-25-22-11-5-4-10-21(22)20-32(25)13-17-39(18-14-32)29-26(33)34-24-27(36-29)40(23-12-6-9-19-42-23)37-28(24)38-15-7-8-16-38;1-31(2,3)42-30(40)35-27-23-11-5-4-10-22(23)20-32(27)13-17-37(18-14-32)24-21-33-26-28(34-24)39(25-12-6-9-19-41-25)36-29(26)38-15-7-8-16-38;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-15-21(26-20-18(25-15)22(28-27-20)29-10-4-5-11-29)30-12-8-23(9-13-30)14-16-6-2-3-7-17(16)19(23)24;1-2-4-5-3-1;/h5-6,11-12,25,27H,7-10,13-21H2,1-4H3,(H,35,41);4-5,10-11,23,25H,6-9,12-20H2,1-3H3,(H,35,41);4-5,10-11,21,25,27H,6-9,12-20H2,1-3H3,(H,35,40);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2-3,6-7,19H,4-5,8-14,24H2,1H3,(H,26,27,28);5H,1-4H2;1H/t25?,27-;23?,25-;25?,27-;21?,23-;19-;;/m11111../s1
InChIKeyUJYHYJVYIUAWFK-RZTMULOWSA-N
MW2955.80 g/mol
LogP27.11
Rot. Bonds17
About Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride
Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride (PubChem CID 158093184) has the molecular formula C152H204BrClIN35O12 and a molecular weight of 2955.80 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride.
Molecular Properties
| Compound Name | Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride |
|---|---|
| PubChem CID | 158093184 |
| Molecular Formula | C152H204BrClIN35O12 |
| Molecular Weight | 2955.80 g/mol |
| Exact Mass | 2952.43 |
| IUPAC Name | tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride |
| SMILES | C1CCNC1.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCC4)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCC1)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCC3)n[nH]c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.Cc1nc2c(N3CCCC3)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.Cl |
| InChI | InChI=1S/C33H45N7O3.C32H42BrN7O3.C32H43N7O3.C28H35IN6O3.C23H29N7.C4H9N.ClH/c1-22-28(36-29-26(34-22)30(38-16-8-9-17-38)37-40(29)25-13-7-10-20-42-25)39-18-14-33(15-19-39)21-23-11-5-6-12-24(23)27(33)35-31(41)43-32(2,3)4;1-31(2,3)43-30(41)35-25-22-11-5-4-10-21(22)20-32(25)13-17-39(18-14-32)29-26(33)34-24-27(36-29)40(23-12-6-9-19-42-23)37-28(24)38-15-7-8-16-38;1-31(2,3)42-30(40)35-27-23-11-5-4-10-22(23)20-32(27)13-17-37(18-14-32)24-21-33-26-28(34-24)39(25-12-6-9-19-41-25)36-29(26)38-15-7-8-16-38;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-15-21(26-20-18(25-15)22(28-27-20)29-10-4-5-11-29)30-12-8-23(9-13-30)14-16-6-2-3-7-17(16)19(23)24;1-2-4-5-3-1;/h5-6,11-12,25,27H,7-10,13-21H2,1-4H3,(H,35,41);4-5,10-11,23,25H,6-9,12-20H2,1-3H3,(H,35,41);4-5,10-11,21,25,27H,6-9,12-20H2,1-3H3,(H,35,40);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2-3,6-7,19H,4-5,8-14,24H2,1H3,(H,26,27,28);5H,1-4H2;1H/t25?,27-;23?,25-;25?,27-;21?,23-;19-;;/m11111../s1 |
| InChIKey | UJYHYJVYIUAWFK-RZTMULOWSA-N |
| XLogP | 27.11 |
| TPSA | 486.31 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 202 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2955.80 |
| LogP ≤ 5 | 27.11 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 42 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride?
The IUPAC name of Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride (CID 158093184) is tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride.
What is the SMILES notation for Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride?
The canonical SMILES for Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride is C1CCNC1.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCC4)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCC1)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCC3)n[nH]c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.Cc1nc2c(N3CCCC3)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride?
The InChIKey is UJYHYJVYIUAWFK-RZTMULOWSA-N. The full InChI is InChI=1S/C33H45N7O3.C32H42BrN7O3.C32H43N7O3.C28H35IN6O3.C23H29N7.C4H9N.ClH/c1-22-28(36-29-26(34-22)30(38-16-8-9-17-38)37-40(29)25-13-7-10-20-42-25)39-18-14-33(15-19-39)21-23-11-5-6-12-24(23)27(33)35-31(41)43-32(2,3)4;1-31(2,3)43-30(41)35-25-22-11-5-4-10-21(22)20-32(25)13-17-39(18-14-32)29-26(33)34-24-27(36-29)40(23-12-6-9-19-42-23)37-28(24)38-15-7-8-16-38;1-31(2,3)42-30(40)35-27-23-11-5-4-10-22(23)20-32(27)13-17-37(18-14-32)24-21-33-26-28(34-24)39(25-12-6-9-19-41-25)36-29(26)38-15-7-8-16-38;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-15-21(26-20-18(25-15)22(28-27-20)29-10-4-5-11-29)30-12-8-23(9-13-30)14-16-6-2-3-7-17(16)19(23)24;1-2-4-5-3-1;/h5-6,11-12,25,27H,7-10,13-21H2,1-4H3,(H,35,41);4-5,10-11,23,25H,6-9,12-20H2,1-3H3,(H,35,41);4-5,10-11,21,25,27H,6-9,12-20H2,1-3H3,(H,35,40);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2-3,6-7,19H,4-5,8-14,24H2,1H3,(H,26,27,28);5H,1-4H2;1H/t25?,27-;23?,25-;25?,27-;21?,23-;19-;;/m11111../s1.
What are the key properties of Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride?
Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride has a molecular weight of 2955.80 g/mol, XLogP of 27.11, 17 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(1S)-1'-[5-bromo-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-methyl-1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[1-(oxan-2-yl)-3-pyrrolidin-1-ylpyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-(5-methyl-3-pyrrolidin-1-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;pyrrolidine;hydrochloride is sourced from PubChem (CID 158093184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158093184 — identifiers, structure, computed properties (public domain)
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