C106H100Cl3F3N18O12 — CID 160871870
3-[[5-chloro-1-(cyclopropylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-chloro-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-(cyclopropylmethyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(1-ethyl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 160871870) has the molecular formula C106H100Cl3F3N18O12 and a molecular weight of 1981.43 g/mol. Its IUPAC name is 3-[[5-chloro-1-(cyclopropylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-chloro-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-(cyclopropylmethyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(1-ethyl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid.
| Compound Name | 3-[[5-chloro-1-(cyclopropylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-chloro-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-(cyclopropylmethyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(1-ethyl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 160871870 |
| Molecular Formula | C106H100Cl3F3N18O12 |
| Molecular Weight | 1981.43 g/mol |
| Exact Mass | 1978.68 |
| IUPAC Name | 3-[[5-chloro-1-(cyclopropylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-chloro-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-(cyclopropylmethyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(1-ethyl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid |
| SMILES | CCCn1nc(Cc2cnccc2C(=O)O)c2cc(C)ccc21.CCCn1nc(Cc2cnccc2C(=O)O)c2cc(Cl)ccc21.CCn1nc(Cc2cnccc2C(=O)O)c2cc(C)ccc21.Cc1ccc2c(c1)c(Cc1cnccc1C(=O)O)nn2CC1CC1.O=C(O)c1ccncc1Cc1nn(CC2CC2)c2ccc(Cl)cc12.O=C(O)c1ccncc1Cc1nn(CCC(F)(F)F)c2ccc(Cl)cc12 |
| InChI | InChI=1S/C19H19N3O2.C18H16ClN3O2.C18H19N3O2.C17H13ClF3N3O2.C17H16ClN3O2.C17H17N3O2/c1-12-2-5-18-16(8-12)17(21-22(18)11-13-3-4-13)9-14-10-20-7-6-15(14)19(23)24;19-13-3-4-17-15(8-13)16(21-22(17)10-11-1-2-11)7-12-9-20-6-5-14(12)18(23)24;1-3-8-21-17-5-4-12(2)9-15(17)16(20-21)10-13-11-19-7-6-14(13)18(22)23;18-11-1-2-15-13(8-11)14(23-24(15)6-4-17(19,20)21)7-10-9-22-5-3-12(10)16(25)26;1-2-7-21-16-4-3-12(18)9-14(16)15(20-21)8-11-10-19-6-5-13(11)17(22)23;1-3-20-16-5-4-11(2)8-14(16)15(19-20)9-12-10-18-7-6-13(12)17(21)22/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,23,24);3-6,8-9,11H,1-2,7,10H2,(H,23,24);4-7,9,11H,3,8,10H2,1-2H3,(H,22,23);1-3,5,8-9H,4,6-7H2,(H,25,26);3-6,9-10H,2,7-8H2,1H3,(H,22,23);4-8,10H,3,9H2,1-2H3,(H,21,22) |
| InChIKey | SLWBXEIJRNYNNP-UHFFFAOYSA-N |
| XLogP | 21.82 |
| TPSA | 408.06 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 142 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1981.43 |
| LogP ≤ 5 | 21.82 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |