N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)

C27H25F9N6O6 — CID 117074684

About N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074684) has the molecular formula C27H25F9N6O6 and a molecular weight of 700.51 g/mol. Its IUPAC name is N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117074684
• Molecular Formula: C27H25F9N6O6
• Molecular Weight: 700.51 g/mol
• Exact Mass: 700.17
• IUPAC Name: N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cn2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23F3N6O2.2C2HF3O2/c1-27-22(33)16-4-2-3-5-18(16)30-19-12-21(29-14-17(19)23(24,25)26)31-20-7-6-15(13-28-20)32-8-10-34-11-9-32;2*3-2(4,5)1(6)7/h2-7,12-14H,8-11H2,1H3,(H,27,33)(H2,28,29,30,31);2*(H,6,7)
• InChIKey: OHGDSGXXEURXOS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 166.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.51
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 117074684) is N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cn2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OHGDSGXXEURXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2.2C2HF3O2/c1-27-22(33)16-4-2-3-5-18(16)30-19-12-21(29-14-17(19)23(24,25)26)31-20-7-6-15(13-28-20)32-8-10-34-11-9-32;2*3-2(4,5)1(6)7/h2-7,12-14H,8-11H2,1H3,(H,27,33)(H2,28,29,30,31);2*(H,6,7).

What are the key properties of N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?

N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 700.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).