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

C26H31F3N6O2 — CID 154648651

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

[4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone (PubChem CID 154648651) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone
• PubChem CID: 154648651
• Molecular Formula: C26H31F3N6O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone
• SMILES: CCNc1cc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C26H31F3N6O2/c1-4-30-20-13-21(33-24-22(20)18(14-31-24)26(27,28)29)32-19-6-5-17(16-9-12-37-23(16)19)25(36)35-10-7-15(8-11-35)34(2)3/h5-6,13-15H,4,7-12H2,1-3H3,(H3,30,31,32,33)
• InChIKey: QOKZNBVDNQOKAT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone (CID 154648651) is [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone.

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

The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone is CCNc1cc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12.

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

The InChIKey is QOKZNBVDNQOKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-4-30-20-13-21(33-24-22(20)18(14-31-24)26(27,28)29)32-19-6-5-17(16-9-12-37-23(16)19)25(36)35-10-7-15(8-11-35)34(2)3/h5-6,13-15H,4,7-12H2,1-3H3,(H3,30,31,32,33).

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

[4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone has a molecular weight of 516.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone is sourced from PubChem (CID 154648651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).