C91H127Cl6F3I2N18O6 — CID 162233660
[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 162233660) has the molecular formula C91H127Cl6F3I2N18O6 and a molecular weight of 2092.66 g/mol. Its IUPAC name is [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde.
| Compound Name | [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde |
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| PubChem CID | 162233660 |
| Molecular Formula | C91H127Cl6F3I2N18O6 |
| Molecular Weight | 2092.66 g/mol |
| Exact Mass | 2088.64 |
| IUPAC Name | [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde |
| SMILES | C.CC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl.O=CC(F)(F)F |
| InChI | InChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2.C2HF3O.CH4/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7;3-2(4,5)1-6;/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7);1H;1H4/t12-;2*10-;11-;8-;9-;;;/m000000.../s1 |
| InChIKey | ZVTVJBNXYHYCAI-APRAGCRWSA-N |
| XLogP | 19.93 |
| TPSA | 267.36 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 126 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2092.66 |
| LogP ≤ 5 | 19.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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