2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)

C30H31F9N6O6 — CID 117074269

About 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)

2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074269) has the molecular formula C30H31F9N6O6 and a molecular weight of 742.60 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117074269
• Molecular Formula: C30H31F9N6O6
• Molecular Weight: 742.60 g/mol
• Exact Mass: 742.22
• IUPAC Name: 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29F3N6O2.2C2HF3O2/c1-30-25(36)18-6-4-5-7-20(18)32-22-15-24(31-16-19(22)26(27,28)29)33-21-9-8-17(14-23(21)37-3)35-12-10-34(2)11-13-35;2*3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3,(H,30,36)(H2,31,32,33);2*(H,6,7)
• InChIKey: UUAYNDVMMPEYEN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 156.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 117074269) is 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UUAYNDVMMPEYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2.2C2HF3O2/c1-30-25(36)18-6-4-5-7-20(18)32-22-15-24(31-16-19(22)26(27,28)29)33-21-9-8-17(14-23(21)37-3)35-12-10-34(2)11-13-35;2*3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3,(H,30,36)(H2,31,32,33);2*(H,6,7).

What are the key properties of 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 742.60 g/mol, XLogP of 5.97, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).