[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone

C24H26F3N5O3 — CID 163600398

About [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone

[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone (PubChem CID 163600398) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone
• PubChem CID: 163600398
• Molecular Formula: C24H26F3N5O3
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.20
• IUPAC Name: [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone
• SMILES: CCNc1cc(Nc2ccc(C(=O)N3CCOC(C)C3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H26F3N5O3/c1-3-28-18-10-19(31-22-20(18)16(11-29-22)24(25,26)27)30-17-5-4-15(14-6-8-35-21(14)17)23(33)32-7-9-34-13(2)12-32/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H3,28,29,30,31)
• InChIKey: GXCHWHAEJVDTSI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone?

The IUPAC name of [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone (CID 163600398) is [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone.

What is the SMILES notation for [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone?

The canonical SMILES for [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone is CCNc1cc(Nc2ccc(C(=O)N3CCOC(C)C3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone?

The InChIKey is GXCHWHAEJVDTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-3-28-18-10-19(31-22-20(18)16(11-29-22)24(25,26)27)30-17-5-4-15(14-6-8-35-21(14)17)23(33)32-7-9-34-13(2)12-32/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H3,28,29,30,31).

What are the key properties of [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone?

[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone has a molecular weight of 489.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 163600398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).