N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
C79H74F9N15O3 — CID 158270334
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(C)c1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.Cc1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.Cc1ccc(F)c(C2(C(=O)Nc3ccc(-c4cc(C(C)C)nc5c4c(N)nn5C)cc3)CC2)c1
InChIInChI=1S/C27H25F4N5O.C27H28FN5O.C25H21F4N5O/c1-14(2)21-13-18(22-23(32)35-36(3)24(22)34-21)15-4-7-17(8-5-15)33-25(37)26(10-11-26)19-12-16(27(29,30)31)6-9-20(19)28;1-15(2)22-14-19(23-24(29)32-33(4)25(23)31-22)17-6-8-18(9-7-17)30-26(34)27(11-12-27)20-13-16(3)5-10-21(20)28;1-13-11-17(20-21(30)33-34(2)22(20)31-13)14-3-6-16(7-4-14)32-23(35)24(9-10-24)18-12-15(25(27,28)29)5-8-19(18)26/h4-9,12-14H,10-11H2,1-3H3,(H2,32,35)(H,33,37);5-10,13-15H,11-12H2,1-4H3,(H2,29,32)(H,30,34);3-8,11-12H,9-10H2,1-2H3,(H2,30,33)(H,32,35)
InChIKeyGIYIOSAZJBLVQA-UHFFFAOYSA-N
MW1452.54 g/mol
LogP16.98
Rot. Bonds14
About N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 158270334) has the molecular formula C79H74F9N15O3 and a molecular weight of 1452.54 g/mol. Its IUPAC name is N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158270334 |
| Molecular Formula | C79H74F9N15O3 |
| Molecular Weight | 1452.54 g/mol |
| Exact Mass | 1451.60 |
| IUPAC Name | N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide |
| SMILES | CC(C)c1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.Cc1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.Cc1ccc(F)c(C2(C(=O)Nc3ccc(-c4cc(C(C)C)nc5c4c(N)nn5C)cc3)CC2)c1 |
| InChI | InChI=1S/C27H25F4N5O.C27H28FN5O.C25H21F4N5O/c1-14(2)21-13-18(22-23(32)35-36(3)24(22)34-21)15-4-7-17(8-5-15)33-25(37)26(10-11-26)19-12-16(27(29,30)31)6-9-20(19)28;1-15(2)22-14-19(23-24(29)32-33(4)25(23)31-22)17-6-8-18(9-7-17)30-26(34)27(11-12-27)20-13-16(3)5-10-21(20)28;1-13-11-17(20-21(30)33-34(2)22(20)31-13)14-3-6-16(7-4-14)32-23(35)24(9-10-24)18-12-15(25(27,28)29)5-8-19(18)26/h4-9,12-14H,10-11H2,1-3H3,(H2,32,35)(H,33,37);5-10,13-15H,11-12H2,1-4H3,(H2,29,32)(H,30,34);3-8,11-12H,9-10H2,1-2H3,(H2,30,33)(H,32,35) |
| InChIKey | GIYIOSAZJBLVQA-UHFFFAOYSA-N |
| XLogP | 16.98 |
| TPSA | 257.49 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 106 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1452.54 |
| LogP ≤ 5 | 16.98 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 158270334) is N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC(C)c1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.Cc1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.Cc1ccc(F)c(C2(C(=O)Nc3ccc(-c4cc(C(C)C)nc5c4c(N)nn5C)cc3)CC2)c1.
What is the InChIKey of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is GIYIOSAZJBLVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O.C27H28FN5O.C25H21F4N5O/c1-14(2)21-13-18(22-23(32)35-36(3)24(22)34-21)15-4-7-17(8-5-15)33-25(37)26(10-11-26)19-12-16(27(29,30)31)6-9-20(19)28;1-15(2)22-14-19(23-24(29)32-33(4)25(23)31-22)17-6-8-18(9-7-17)30-26(34)27(11-12-27)20-13-16(3)5-10-21(20)28;1-13-11-17(20-21(30)33-34(2)22(20)31-13)14-3-6-16(7-4-14)32-23(35)24(9-10-24)18-12-15(25(27,28)29)5-8-19(18)26/h4-9,12-14H,10-11H2,1-3H3,(H2,32,35)(H,33,37);5-10,13-15H,11-12H2,1-4H3,(H2,29,32)(H,30,34);3-8,11-12H,9-10H2,1-2H3,(H2,30,33)(H,32,35).
What are the key properties of N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 1452.54 g/mol, XLogP of 16.98, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide;N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158270334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158270334 — identifiers, structure, computed properties (public domain)
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