(5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone

C155H176BrCl2N37O7S — CID 159514151

IUPAC(5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone
SMILESCOc1ccc2ccccc2c1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)cc(Cl)n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ccccc4n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3cnn4C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4ncccc4n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4ccc(Br)cc34)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C29H33N5O2.C27H30N6O.C26H28BrN5OS.C26H31N7O.C24H28N8O.C23H26Cl2N6O/c1-19-13-15-32(17-19)28-20(2)18-34-26(30-28)16-23(31-34)24-10-6-7-14-33(24)29(35)27-22-9-5-4-8-21(22)11-12-25(27)36-3;1-18-12-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-9-5-6-13-32(24)27(34)22-11-10-20-7-3-4-8-21(20)28-22;1-16-8-10-30(13-16)25-17(2)14-32-24(28-25)12-21(29-32)22-5-3-4-9-31(22)26(33)20-15-34-23-7-6-18(27)11-19(20)23;1-17-10-12-31(15-17)25-18(2)16-33-24(28-25)13-21(29-33)23-8-4-5-11-32(23)26(34)19-7-6-9-22-20(19)14-27-30(22)3;1-16-8-11-29(13-16)23-17(2)14-32-22(27-23)12-18(28-32)20-6-3-4-10-30(20)24(33)19-15-31-21(26-19)7-5-9-25-31;1-14-6-8-29(12-14)22-15(2)13-31-21(27-22)11-17(28-31)19-5-3-4-7-30(19)23(32)18-9-16(24)10-20(25)26-18/h4-5,8-9,11-12,16,18-19,24H,6-7,10,13-15,17H2,1-3H3;3-4,7-8,10-11,15,17-18,24H,5-6,9,12-14,16H2,1-2H3;6-7,11-12,14-16,22H,3-5,8-10,13H2,1-2H3;6-7,9,13-14,16-17,23H,4-5,8,10-12,15H2,1-3H3;5,7,9,12,14-16,20H,3-4,6,8,10-11,13H2,1-2H3;9-11,13-14,19H,3-8,12H2,1-2H3/t19-,24-;18-,24-;16-,22-;17-,23-;16-,20-;14-,19-/m000000/s1
InChIKeyMAYSTGVXHAOXOD-SHVVROKSSA-N
MW2852.24 g/mol
LogP28.83
Rot. Bonds19

About (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone

(5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 159514151) has the molecular formula C155H176BrCl2N37O7S and a molecular weight of 2852.24 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone
PubChem CID159514151
Molecular FormulaC155H176BrCl2N37O7S
Molecular Weight2852.24 g/mol
Exact Mass2848.28
IUPAC Name(5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone
SMILESCOc1ccc2ccccc2c1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)cc(Cl)n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ccccc4n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3cnn4C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4ncccc4n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4ccc(Br)cc34)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C29H33N5O2.C27H30N6O.C26H28BrN5OS.C26H31N7O.C24H28N8O.C23H26Cl2N6O/c1-19-13-15-32(17-19)28-20(2)18-34-26(30-28)16-23(31-34)24-10-6-7-14-33(24)29(35)27-22-9-5-4-8-21(22)11-12-25(27)36-3;1-18-12-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-9-5-6-13-32(24)27(34)22-11-10-20-7-3-4-8-21(20)28-22;1-16-8-10-30(13-16)25-17(2)14-32-24(28-25)12-21(29-32)22-5-3-4-9-31(22)26(33)20-15-34-23-7-6-18(27)11-19(20)23;1-17-10-12-31(15-17)25-18(2)16-33-24(28-25)13-21(29-33)23-8-4-5-11-32(23)26(34)19-7-6-9-22-20(19)14-27-30(22)3;1-16-8-11-29(13-16)23-17(2)14-32-22(27-23)12-18(28-32)20-6-3-4-10-30(20)24(33)19-15-31-21(26-19)7-5-9-25-31;1-14-6-8-29(12-14)22-15(2)13-31-21(27-22)11-17(28-31)19-5-3-4-7-30(19)23(32)18-9-16(24)10-20(25)26-18/h4-5,8-9,11-12,16,18-19,24H,6-7,10,13-15,17H2,1-3H3;3-4,7-8,10-11,15,17-18,24H,5-6,9,12-14,16H2,1-2H3;6-7,11-12,14-16,22H,3-5,8-10,13H2,1-2H3;6-7,9,13-14,16-17,23H,4-5,8,10-12,15H2,1-3H3;5,7,9,12,14-16,20H,3-4,6,8,10-11,13H2,1-2H3;9-11,13-14,19H,3-8,12H2,1-2H3/t19-,24-;18-,24-;16-,22-;17-,23-;16-,20-;14-,19-/m000000/s1
InChIKeyMAYSTGVXHAOXOD-SHVVROKSSA-N
XLogP28.83
TPSA405.46 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds19
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002852.24
LogP ≤ 528.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone (CID 159514151) is (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone is COc1ccc2ccccc2c1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)cc(Cl)n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ccccc4n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3cnn4C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4ncccc4n3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4ccc(Br)cc34)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is MAYSTGVXHAOXOD-SHVVROKSSA-N. The full InChI is InChI=1S/C29H33N5O2.C27H30N6O.C26H28BrN5OS.C26H31N7O.C24H28N8O.C23H26Cl2N6O/c1-19-13-15-32(17-19)28-20(2)18-34-26(30-28)16-23(31-34)24-10-6-7-14-33(24)29(35)27-22-9-5-4-8-21(22)11-12-25(27)36-3;1-18-12-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-9-5-6-13-32(24)27(34)22-11-10-20-7-3-4-8-21(20)28-22;1-16-8-10-30(13-16)25-17(2)14-32-24(28-25)12-21(29-32)22-5-3-4-9-31(22)26(33)20-15-34-23-7-6-18(27)11-19(20)23;1-17-10-12-31(15-17)25-18(2)16-33-24(28-25)13-21(29-33)23-8-4-5-11-32(23)26(34)19-7-6-9-22-20(19)14-27-30(22)3;1-16-8-11-29(13-16)23-17(2)14-32-22(27-23)12-18(28-32)20-6-3-4-10-30(20)24(33)19-15-31-21(26-19)7-5-9-25-31;1-14-6-8-29(12-14)22-15(2)13-31-21(27-22)11-17(28-31)19-5-3-4-7-30(19)23(32)18-9-16(24)10-20(25)26-18/h4-5,8-9,11-12,16,18-19,24H,6-7,10,13-15,17H2,1-3H3;3-4,7-8,10-11,15,17-18,24H,5-6,9,12-14,16H2,1-2H3;6-7,11-12,14-16,22H,3-5,8-10,13H2,1-2H3;6-7,9,13-14,16-17,23H,4-5,8,10-12,15H2,1-3H3;5,7,9,12,14-16,20H,3-4,6,8,10-11,13H2,1-2H3;9-11,13-14,19H,3-8,12H2,1-2H3/t19-,24-;18-,24-;16-,22-;17-,23-;16-,20-;14-,19-/m000000/s1.
What are the key properties of (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone?
(5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 2852.24 g/mol, XLogP of 28.83, 19 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzothiophen-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4,6-dichloro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-2-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-methoxynaphthalen-1-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 159514151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).