2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
C56H40F10N18O2 — CID 158041067
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCN(C)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccn1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccnc(F)c1
InChIInChI=1S/C22H18F3N7O.C20H12F4N6O.C14H10F3N5/c1-31(2)20-10-14(7-9-27-20)21(33)29-19-6-5-16(13-28-19)32-18(22(23,24)25)11-17(30-32)15-4-3-8-26-12-15;21-17-8-12(5-7-26-17)19(31)28-18-4-3-14(11-27-18)30-16(20(22,23)24)9-15(29-30)13-2-1-6-25-10-13;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10/h3-13H,1-2H3,(H,28,29,33);1-11H,(H,27,28,31);1-8H,(H2,18,20)
InChIKeyFIIYBBDMNMWLNN-UHFFFAOYSA-N
MW1187.04 g/mol
LogP11.13
Rot. Bonds11
About 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 158041067) has the molecular formula C56H40F10N18O2 and a molecular weight of 1187.04 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.
Molecular Properties
| Compound Name | 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine |
|---|---|
| PubChem CID | 158041067 |
| Molecular Formula | C56H40F10N18O2 |
| Molecular Weight | 1187.04 g/mol |
| Exact Mass | 1186.34 |
| IUPAC Name | 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine |
| SMILES | CN(C)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccn1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccnc(F)c1 |
| InChI | InChI=1S/C22H18F3N7O.C20H12F4N6O.C14H10F3N5/c1-31(2)20-10-14(7-9-27-20)21(33)29-19-6-5-16(13-28-19)32-18(22(23,24)25)11-17(30-32)15-4-3-8-26-12-15;21-17-8-12(5-7-26-17)19(31)28-18-4-3-14(11-27-18)30-16(20(22,23)24)9-15(29-30)13-2-1-6-25-10-13;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10/h3-13H,1-2H3,(H,28,29,33);1-11H,(H,27,28,31);1-8H,(H2,18,20) |
| InChIKey | FIIYBBDMNMWLNN-UHFFFAOYSA-N |
| XLogP | 11.13 |
| TPSA | 244.04 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 86 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1187.04 |
| LogP ≤ 5 | 11.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The IUPAC name of 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 158041067) is 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.
What is the SMILES notation for 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The canonical SMILES for 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is CN(C)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccn1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccnc(F)c1.
What is the InChIKey of 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The InChIKey is FIIYBBDMNMWLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O.C20H12F4N6O.C14H10F3N5/c1-31(2)20-10-14(7-9-27-20)21(33)29-19-6-5-16(13-28-19)32-18(22(23,24)25)11-17(30-32)15-4-3-8-26-12-15;21-17-8-12(5-7-26-17)19(31)28-18-4-3-14(11-27-18)30-16(20(22,23)24)9-15(29-30)13-2-1-6-25-10-13;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10/h3-13H,1-2H3,(H,28,29,33);1-11H,(H,27,28,31);1-8H,(H2,18,20).
What are the key properties of 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 1187.04 g/mol, XLogP of 11.13, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;2-fluoro-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 158041067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158041067 — identifiers, structure, computed properties (public domain)
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