N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
C76H62Cl2F7N11O6 — CID 159412330
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=C1C=Cc2cc(C(=O)N3CCCC3)[nH]c2N1c1ccc(C(F)(F)F)cc1.C=C1C=Cc2cc(C(=O)N3CCOCC3)[nH]c2N1c1ccc(C(F)(F)F)cc1.C=C1C=Cc2cc(C(=O)Nc3cccc(Cl)c3)[nH]c2N1c1ccc(F)cc1.C=C1C=Cc2cc(C(=O)O)[nH]c2N1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClFN3O.C20H18F3N3O2.C20H18F3N3O.C15H11ClN2O2/c1-13-5-6-14-11-19(21(27)24-17-4-2-3-15(22)12-17)25-20(14)26(13)18-9-7-16(23)8-10-18;1-13-2-3-14-12-17(19(27)25-8-10-28-11-9-25)24-18(14)26(13)16-6-4-15(5-7-16)20(21,22)23;1-13-4-5-14-12-17(19(27)25-10-2-3-11-25)24-18(14)26(13)16-8-6-15(7-9-16)20(21,22)23;1-9-2-3-10-8-13(15(19)20)17-14(10)18(9)12-6-4-11(16)5-7-12/h2-12,25H,1H2,(H,24,27);2-7,12,24H,1,8-11H2;4-9,12,24H,1-3,10-11H2;2-8,17H,1H2,(H,19,20)
InChIKeyLOSOCPSNWRYQFW-UHFFFAOYSA-N
MW1429.29 g/mol
LogP18.92
Rot. Bonds9
About N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 159412330) has the molecular formula C76H62Cl2F7N11O6 and a molecular weight of 1429.29 g/mol. Its IUPAC name is N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone |
|---|---|
| PubChem CID | 159412330 |
| Molecular Formula | C76H62Cl2F7N11O6 |
| Molecular Weight | 1429.29 g/mol |
| Exact Mass | 1427.41 |
| IUPAC Name | N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone |
| SMILES | C=C1C=Cc2cc(C(=O)N3CCCC3)[nH]c2N1c1ccc(C(F)(F)F)cc1.C=C1C=Cc2cc(C(=O)N3CCOCC3)[nH]c2N1c1ccc(C(F)(F)F)cc1.C=C1C=Cc2cc(C(=O)Nc3cccc(Cl)c3)[nH]c2N1c1ccc(F)cc1.C=C1C=Cc2cc(C(=O)O)[nH]c2N1c1ccc(Cl)cc1 |
| InChI | InChI=1S/C21H15ClFN3O.C20H18F3N3O2.C20H18F3N3O.C15H11ClN2O2/c1-13-5-6-14-11-19(21(27)24-17-4-2-3-15(22)12-17)25-20(14)26(13)18-9-7-16(23)8-10-18;1-13-2-3-14-12-17(19(27)25-8-10-28-11-9-25)24-18(14)26(13)16-6-4-15(5-7-16)20(21,22)23;1-13-4-5-14-12-17(19(27)25-10-2-3-11-25)24-18(14)26(13)16-8-6-15(7-9-16)20(21,22)23;1-9-2-3-10-8-13(15(19)20)17-14(10)18(9)12-6-4-11(16)5-7-12/h2-12,25H,1H2,(H,24,27);2-7,12,24H,1,8-11H2;4-9,12,24H,1-3,10-11H2;2-8,17H,1H2,(H,19,20) |
| InChIKey | LOSOCPSNWRYQFW-UHFFFAOYSA-N |
| XLogP | 18.92 |
| TPSA | 192.37 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1429.29 |
| LogP ≤ 5 | 18.92 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 159412330) is N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is C=C1C=Cc2cc(C(=O)N3CCCC3)[nH]c2N1c1ccc(C(F)(F)F)cc1.C=C1C=Cc2cc(C(=O)N3CCOCC3)[nH]c2N1c1ccc(C(F)(F)F)cc1.C=C1C=Cc2cc(C(=O)Nc3cccc(Cl)c3)[nH]c2N1c1ccc(F)cc1.C=C1C=Cc2cc(C(=O)O)[nH]c2N1c1ccc(Cl)cc1.
What is the InChIKey of N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LOSOCPSNWRYQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O.C20H18F3N3O2.C20H18F3N3O.C15H11ClN2O2/c1-13-5-6-14-11-19(21(27)24-17-4-2-3-15(22)12-17)25-20(14)26(13)18-9-7-16(23)8-10-18;1-13-2-3-14-12-17(19(27)25-8-10-28-11-9-25)24-18(14)26(13)16-6-4-15(5-7-16)20(21,22)23;1-13-4-5-14-12-17(19(27)25-10-2-3-11-25)24-18(14)26(13)16-8-6-15(7-9-16)20(21,22)23;1-9-2-3-10-8-13(15(19)20)17-14(10)18(9)12-6-4-11(16)5-7-12/h2-12,25H,1H2,(H,24,27);2-7,12,24H,1,8-11H2;4-9,12,24H,1-3,10-11H2;2-8,17H,1H2,(H,19,20).
What are the key properties of N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 1429.29 g/mol, XLogP of 18.92, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-7-(4-fluorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;7-(4-chlorophenyl)-6-methylidene-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone;[6-methylidene-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 159412330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159412330 — identifiers, structure, computed properties (public domain)
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