7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C28H27F6N5O5 — CID 117074192

About 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 117074192) has the molecular formula C28H27F6N5O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 117074192
• Molecular Formula: C28H27F6N5O5
• Molecular Weight: 627.54 g/mol
• Exact Mass: 627.19
• IUPAC Name: 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2cccc3c2C(=O)N(C)C3)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26F3N5O3.C2HF3O2/c1-33-15-16-4-3-5-20(24(16)25(33)35)31-21-13-23(30-14-18(21)26(27,28)29)32-19-7-6-17(12-22(19)36-2)34-8-10-37-11-9-34;3-2(4,5)1(6)7/h3-7,12-14H,8-11,15H2,1-2H3,(H2,30,31,32);(H,6,7)
• InChIKey: CDSIIQCOLWYBER-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 117074192) is 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2cccc3c2C(=O)N(C)C3)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is CDSIIQCOLWYBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3.C2HF3O2/c1-33-15-16-4-3-5-20(24(16)25(33)35)31-21-13-23(30-14-18(21)26(27,28)29)32-19-7-6-17(12-22(19)36-2)34-8-10-37-11-9-34;3-2(4,5)1(6)7/h3-7,12-14H,8-11,15H2,1-2H3,(H2,30,31,32);(H,6,7).

What are the key properties of 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?

7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 627.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).