1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

C158H198ClFN36O11S — CID 162194283

IUPAC1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c2[nH]ncc2c1.Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CC(Cl)CCC3OC(C)C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)cc4nc(C)c(C)nc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3CCCN4)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3OCO4)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C28H32FN7O.C27H40ClN5O2.C27H34N6O.C26H31N7O.C25H32N6O3S.C25H29N5O3/c1-16-8-10-34(14-16)27-17(2)15-36-25(32-27)13-22(33-36)24-7-5-6-9-35(24)28(37)21-11-20(29)12-23-26(21)31-19(4)18(3)30-23;1-17(2)35-24-9-8-20(28)13-21(24)27(34)32-11-6-5-7-23(32)22-14-25-29-26(19(4)16-33(25)30-22)31-12-10-18(3)15-31;1-18-11-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-10-3-4-13-32(24)27(34)21-7-5-9-22-20(21)8-6-12-28-22;1-16-7-9-31(14-16)25-18(3)15-33-23(28-25)12-21(30-33)22-6-4-5-8-32(22)26(34)20-11-17(2)10-19-13-27-29-24(19)20;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(35(26,33)34)8-7-17(20)2;1-16-9-11-28(13-16)24-17(2)14-30-22(26-24)12-19(27-30)20-7-3-4-10-29(20)25(31)18-6-5-8-21-23(18)33-15-32-21/h11-13,15-16,24H,5-10,14H2,1-4H3;14,16-18,20-21,23-24H,5-13,15H2,1-4H3;5,7,9,15,17-18,24,28H,3-4,6,8,10-14,16H2,1-2H3;10-13,15-16,22H,4-9,14H2,1-3H3,(H,27,29);7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3,(H2,26,33,34);5-6,8,12,14,16,20H,3-4,7,9-11,13,15H2,1-2H3/t16-,24-;18-,20?,21?,23-,24?;18-,24-;2*16-,22-;16-,20-/m000000/s1
InChIKeyZQSSACPPHIQEQH-GPEFCAIUSA-N
MW2864.08 g/mol
LogP26.32
Rot. Bonds21

About 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (PubChem CID 162194283) has the molecular formula C158H198ClFN36O11S and a molecular weight of 2864.08 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
PubChem CID162194283
Molecular FormulaC158H198ClFN36O11S
Molecular Weight2864.08 g/mol
Exact Mass2861.54
IUPAC Name1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c2[nH]ncc2c1.Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CC(Cl)CCC3OC(C)C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)cc4nc(C)c(C)nc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3CCCN4)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3OCO4)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C28H32FN7O.C27H40ClN5O2.C27H34N6O.C26H31N7O.C25H32N6O3S.C25H29N5O3/c1-16-8-10-34(14-16)27-17(2)15-36-25(32-27)13-22(33-36)24-7-5-6-9-35(24)28(37)21-11-20(29)12-23-26(21)31-19(4)18(3)30-23;1-17(2)35-24-9-8-20(28)13-21(24)27(34)32-11-6-5-7-23(32)22-14-25-29-26(19(4)16-33(25)30-22)31-12-10-18(3)15-31;1-18-11-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-10-3-4-13-32(24)27(34)21-7-5-9-22-20(21)8-6-12-28-22;1-16-7-9-31(14-16)25-18(3)15-33-23(28-25)12-21(30-33)22-6-4-5-8-32(22)26(34)20-11-17(2)10-19-13-27-29-24(19)20;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(35(26,33)34)8-7-17(20)2;1-16-9-11-28(13-16)24-17(2)14-30-22(26-24)12-19(27-30)20-7-3-4-10-29(20)25(31)18-6-5-8-21-23(18)33-15-32-21/h11-13,15-16,24H,5-10,14H2,1-4H3;14,16-18,20-21,23-24H,5-13,15H2,1-4H3;5,7,9,15,17-18,24,28H,3-4,6,8,10-14,16H2,1-2H3;10-13,15-16,22H,4-9,14H2,1-3H3,(H,27,29);7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3,(H2,26,33,34);5-6,8,12,14,16,20H,3-4,7,9-11,13,15H2,1-2H3/t16-,24-;18-,20?,21?,23-,24?;18-,24-;2*16-,22-;16-,20-/m000000/s1
InChIKeyZQSSACPPHIQEQH-GPEFCAIUSA-N
XLogP26.32
TPSA476.78 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms208
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002864.08
LogP ≤ 526.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (CID 162194283) is 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c2[nH]ncc2c1.Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CC(Cl)CCC3OC(C)C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)cc4nc(C)c(C)nc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3CCCN4)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3OCO4)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The InChIKey is ZQSSACPPHIQEQH-GPEFCAIUSA-N. The full InChI is InChI=1S/C28H32FN7O.C27H40ClN5O2.C27H34N6O.C26H31N7O.C25H32N6O3S.C25H29N5O3/c1-16-8-10-34(14-16)27-17(2)15-36-25(32-27)13-22(33-36)24-7-5-6-9-35(24)28(37)21-11-20(29)12-23-26(21)31-19(4)18(3)30-23;1-17(2)35-24-9-8-20(28)13-21(24)27(34)32-11-6-5-7-23(32)22-14-25-29-26(19(4)16-33(25)30-22)31-12-10-18(3)15-31;1-18-11-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-10-3-4-13-32(24)27(34)21-7-5-9-22-20(21)8-6-12-28-22;1-16-7-9-31(14-16)25-18(3)15-33-23(28-25)12-21(30-33)22-6-4-5-8-32(22)26(34)20-11-17(2)10-19-13-27-29-24(19)20;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(35(26,33)34)8-7-17(20)2;1-16-9-11-28(13-16)24-17(2)14-30-22(26-24)12-19(27-30)20-7-3-4-10-29(20)25(31)18-6-5-8-21-23(18)33-15-32-21/h11-13,15-16,24H,5-10,14H2,1-4H3;14,16-18,20-21,23-24H,5-13,15H2,1-4H3;5,7,9,15,17-18,24,28H,3-4,6,8,10-14,16H2,1-2H3;10-13,15-16,22H,4-9,14H2,1-3H3,(H,27,29);7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3,(H2,26,33,34);5-6,8,12,14,16,20H,3-4,7,9-11,13,15H2,1-2H3/t16-,24-;18-,20?,21?,23-,24?;18-,24-;2*16-,22-;16-,20-/m000000/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone has a molecular weight of 2864.08 g/mol, XLogP of 26.32, 21 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxycyclohexyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is sourced from PubChem (CID 162194283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).