(E)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]but-2-enamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,2-dimethylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]pentanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylbenzamide;1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-propan-2-ylurea;propan-2-yl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate
C114H90Cl7F14N19O22 — CID 158416333
Data last refreshed: (MolForge compound catalog, from PubChem)
About (E)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]but-2-enamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,2-dimethylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]pentanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylbenzamide;1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-propan-2-ylurea;propan-2-yl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate
(E)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]but-2-enamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,2-dimethylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]pentanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylbenzamide;1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-propan-2-ylurea;propan-2-yl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate (PubChem CID 158416333) has the molecular formula C114H90Cl7F14N19O22 and a molecular weight of 2592.23 g/mol. Its IUPAC name is (E)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]but-2-enamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,2-dimethylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]pentanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylbenzamide;1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-propan-2-ylurea;propan-2-yl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | (E)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]but-2-enamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,2-dimethylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]pentanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylbenzamide;1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-propan-2-ylurea;propan-2-yl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate |
|---|---|
| PubChem CID | 158416333 |
| Molecular Formula | C114H90Cl7F14N19O22 |
| Molecular Weight | 2592.23 g/mol |
| Exact Mass | 2587.41 |
| IUPAC Name | (E)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]but-2-enamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,2-dimethylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]pentanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylbenzamide;1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-propan-2-ylurea;propan-2-yl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate |
| SMILES | C/C=C/C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CC(C)(C)C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CC(C)C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CC(C)NC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CC(C)OC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCCCC(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Cc1cccc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1 |
| InChI | InChI=1S/C20H13ClF2N2O3.3C16H14ClF2N3O3.C16H13ClF2N2O4.C15H12ClF2N3O3.C15H10ClF2N3O3/c1-11-3-2-4-12(7-11)19(26)25-18-6-5-13(10-24-18)14-8-16-17(9-15(14)21)28-20(22,23)27-16;1-15(2,3)14(23)22-13-7-20-10(6-21-13)8-4-11-12(5-9(8)17)25-16(18,19)24-11;1-8(2)21-15(23)22-14-4-3-9(7-20-14)10-5-12-13(6-11(10)17)25-16(18,19)24-12;1-2-3-4-15(23)22-14-8-20-11(7-21-14)9-5-12-13(6-10(9)17)25-16(18,19)24-12;1-8(2)23-15(22)21-14-4-3-9(7-20-14)10-5-12-13(6-11(10)17)25-16(18,19)24-12;1-7(2)14(22)21-13-6-19-10(5-20-13)8-3-11-12(4-9(8)16)24-15(17,18)23-11;1-2-3-14(22)21-13-7-19-10(6-20-13)8-4-11-12(5-9(8)16)24-15(17,18)23-11/h2-10H,1H3,(H,24,25,26);4-7H,1-3H3,(H,21,22,23);3-8H,1-2H3,(H2,20,21,22,23);5-8H,2-4H2,1H3,(H,21,22,23);3-8H,1-2H3,(H,20,21,22);3-7H,1-2H3,(H,20,21,22);2-7H,1H3,(H,20,21,22)/b;;;;;;3-2+ |
| InChIKey | GZYBCDLUJXNRSZ-ITXCXOHRSA-N |
| XLogP | 29.91 |
| TPSA | 495.97 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 176 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2592.23 |
| LogP ≤ 5 | 29.91 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158416333 — identifiers, structure, computed properties (public domain)
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