C110H110FN27O17S — CID 159324000
5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide (PubChem CID 159324000) has the molecular formula C110H110FN27O17S and a molecular weight of 2133.33 g/mol. Its IUPAC name is 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide.
| Compound Name | 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide |
|---|---|
| PubChem CID | 159324000 |
| Molecular Formula | C110H110FN27O17S |
| Molecular Weight | 2133.33 g/mol |
| Exact Mass | 2131.83 |
| IUPAC Name | 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide |
| SMILES | C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-n2nc(C(N)=O)c3scnc32)c1.CCCC(=O)N(C)Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1.CN(Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1)C(=O)CCCN.CN1CC[C@@](O)(C#Cc2ccc(F)c(-n3nc(C(N)=O)c4c3CCC4)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3C(=O)NC4)c2)C1=O |
| InChI | InChI=1S/C26H29N7O4.C26H28N6O4.C20H19FN4O3.C19H17N5O4.C19H17N5O2S/c1-31-13-10-26(37,25(31)36)9-7-17-8-12-29-21(15-17)33-20-6-5-18(14-19(20)23(30-33)24(28)35)16-32(2)22(34)4-3-11-27;1-4-5-22(33)31(3)16-18-6-7-20-19(14-18)23(24(27)34)29-32(20)21-15-17(9-12-28-21)8-10-26(36)11-13-30(2)25(26)35;1-24-10-9-20(28,19(24)27)8-7-12-5-6-14(21)16(11-12)25-15-4-2-3-13(15)17(23-25)18(22)26;1-23-8-7-19(28,18(23)27)6-5-11-3-2-4-12(9-11)24-15-13(10-21-17(15)26)14(22-24)16(20)25;1-12-19(26,8-9-23(12)2)7-6-13-4-3-5-14(10-13)24-18-16(27-11-21-18)15(22-24)17(20)25/h5-6,8,12,14-15,37H,3-4,10-11,13,16,27H2,1-2H3,(H2,28,35);6-7,9,12,14-15,36H,4-5,11,13,16H2,1-3H3,(H2,27,34);5-6,11,28H,2-4,9-10H2,1H3,(H2,22,26);2-4,9,28H,7-8,10H2,1H3,(H2,20,25)(H,21,26);3-5,10-11,26H,1,8-9H2,2H3,(H2,20,25)/t2*26-;20-;2*19-/m00000/s1 |
| InChIKey | LECXCHPPOKXPLY-ZHOBSGCNSA-N |
| XLogP | 2.60 |
| TPSA | 624.59 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 156 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2133.33 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|