About N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146646637) has the molecular formula C25H22F4N8O
and a molecular weight of 526.50 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
Molecular Properties
| Compound Name | N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine |
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| PubChem CID | 146646637 |
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| Molecular Formula | C25H22F4N8O |
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| Molecular Weight | 526.50 g/mol |
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| Exact Mass | 526.19 |
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| IUPAC Name | N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine |
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| SMILES | CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCOCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 |
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| InChI | InChI=1S/C25H22F4N8O/c1-2-30-18-10-15(26)9-16-20-22(37-4-3-19(35-37)25(27,28)29)17(13-31-23(20)34-21(16)18)14-11-32-24(33-12-14)36-5-7-38-8-6-36/h3-4,9-13,30H,2,5-8H2,1H3,(H,31,34) |
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| InChIKey | AXYYTDWSOSBARJ-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 96.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.50 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146646637) is N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCOCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is AXYYTDWSOSBARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O/c1-2-30-18-10-15(26)9-16-20-22(37-4-3-19(35-37)25(27,28)29)17(13-31-23(20)34-21(16)18)14-11-32-24(33-12-14)36-5-7-38-8-6-36/h3-4,9-13,30H,2,5-8H2,1H3,(H,31,34).
What are the key properties of N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 526.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).