[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone

C145H181FN44O8 — CID 162287416

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(C)c3O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccn4c(C)nnc34)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnc(N4CCCC4)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H30FN7O.C26H34N8O.C24H29N9O.2C24H30N6O2.C21H28N8O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24;1-18-16-34-24(29-25(18)32-13-8-20(27)17-32)15-21(30-34)22-6-2-3-12-33(22)26(35)19-7-9-28-23(14-19)31-10-4-5-11-31;1-15-13-33-21(26-22(15)30-11-8-17(25)14-30)12-19(29-33)20-7-3-4-9-32(20)24(34)18-6-5-10-31-16(2)27-28-23(18)31;1-16-14-30-22(26-23(16)28-11-9-18(25)15-28)13-20(27-30)21-8-3-4-10-29(21)24(31)17-6-5-7-19(12-17)32-2;1-15-6-5-7-18(22(15)31)24(32)29-10-4-3-8-20(29)19-12-21-26-23(16(2)13-30(21)27-19)28-11-9-17(25)14-28;1-13-11-29-19(24-20(13)27-8-6-15(22)12-27)9-17(26-29)18-5-3-4-7-28(18)21(30)16-10-23-25-14(16)2/h6-7,11-13,18,22,29H,3-5,8-10,14,28H2,1-2H3;7,9,14-16,20,22H,2-6,8,10-13,17,27H2,1H3;5-6,10,12-13,17,20H,3-4,7-9,11,14,25H2,1-2H3;5-7,12-14,18,21H,3-4,8-11,15,25H2,1-2H3;5-7,12-13,17,20,31H,3-4,8-11,14,25H2,1-2H3;9-11,15,18H,3-8,12,22H2,1-2H3,(H,23,25)/t18-,22-;20-,22-;17-,20-;18-,21-;17-,20-;15-,18-/m000000/s1
InChIKeyNDKFDAFIZWYCLQ-DDAFSXQQSA-N
MW2687.34 g/mol
LogP16.98
Rot. Bonds20

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone (PubChem CID 162287416) has the molecular formula C145H181FN44O8 and a molecular weight of 2687.34 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
PubChem CID162287416
Molecular FormulaC145H181FN44O8
Molecular Weight2687.34 g/mol
Exact Mass2685.51
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(C)c3O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccn4c(C)nnc34)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnc(N4CCCC4)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H30FN7O.C26H34N8O.C24H29N9O.2C24H30N6O2.C21H28N8O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24;1-18-16-34-24(29-25(18)32-13-8-20(27)17-32)15-21(30-34)22-6-2-3-12-33(22)26(35)19-7-9-28-23(14-19)31-10-4-5-11-31;1-15-13-33-21(26-22(15)30-11-8-17(25)14-30)12-19(29-33)20-7-3-4-9-32(20)24(34)18-6-5-10-31-16(2)27-28-23(18)31;1-16-14-30-22(26-23(16)28-11-9-18(25)15-28)13-20(27-30)21-8-3-4-10-29(21)24(31)17-6-5-7-19(12-17)32-2;1-15-6-5-7-18(22(15)31)24(32)29-10-4-3-8-20(29)19-12-21-26-23(16(2)13-30(21)27-19)28-11-9-17(25)14-28;1-13-11-29-19(24-20(13)27-8-6-15(22)12-27)9-17(26-29)18-5-3-4-7-28(18)21(30)16-10-23-25-14(16)2/h6-7,11-13,18,22,29H,3-5,8-10,14,28H2,1-2H3;7,9,14-16,20,22H,2-6,8,10-13,17,27H2,1H3;5-6,10,12-13,17,20H,3-4,7-9,11,14,25H2,1-2H3;5-7,12-14,18,21H,3-4,8-11,15,25H2,1-2H3;5-7,12-13,17,20,31H,3-4,8-11,14,25H2,1-2H3;9-11,15,18H,3-8,12,22H2,1-2H3,(H,23,25)/t18-,22-;20-,22-;17-,20-;18-,21-;17-,20-;15-,18-/m000000/s1
InChIKeyNDKFDAFIZWYCLQ-DDAFSXQQSA-N
XLogP16.98
TPSA598.81 Ų
H-Bond Donors9
H-Bond Acceptors44
Rotatable Bonds20
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002687.34
LogP ≤ 516.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone (CID 162287416) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone is COc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(C)c3O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccn4c(C)nnc34)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnc(N4CCCC4)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3C)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
The InChIKey is NDKFDAFIZWYCLQ-DDAFSXQQSA-N. The full InChI is InChI=1S/C26H30FN7O.C26H34N8O.C24H29N9O.2C24H30N6O2.C21H28N8O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24;1-18-16-34-24(29-25(18)32-13-8-20(27)17-32)15-21(30-34)22-6-2-3-12-33(22)26(35)19-7-9-28-23(14-19)31-10-4-5-11-31;1-15-13-33-21(26-22(15)30-11-8-17(25)14-30)12-19(29-33)20-7-3-4-9-32(20)24(34)18-6-5-10-31-16(2)27-28-23(18)31;1-16-14-30-22(26-23(16)28-11-9-18(25)15-28)13-20(27-30)21-8-3-4-10-29(21)24(31)17-6-5-7-19(12-17)32-2;1-15-6-5-7-18(22(15)31)24(32)29-10-4-3-8-20(29)19-12-21-26-23(16(2)13-30(21)27-19)28-11-9-17(25)14-28;1-13-11-29-19(24-20(13)27-8-6-15(22)12-27)9-17(26-29)18-5-3-4-7-28(18)21(30)16-10-23-25-14(16)2/h6-7,11-13,18,22,29H,3-5,8-10,14,28H2,1-2H3;7,9,14-16,20,22H,2-6,8,10-13,17,27H2,1H3;5-6,10,12-13,17,20H,3-4,7-9,11,14,25H2,1-2H3;5-7,12-14,18,21H,3-4,8-11,15,25H2,1-2H3;5-7,12-13,17,20,31H,3-4,8-11,14,25H2,1-2H3;9-11,15,18H,3-8,12,22H2,1-2H3,(H,23,25)/t18-,22-;20-,22-;17-,20-;18-,21-;17-,20-;15-,18-/m000000/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone has a molecular weight of 2687.34 g/mol, XLogP of 16.98, 20 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 162287416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).