2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C27H22F6N6O4 — CID 117074545

About 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074545) has the molecular formula C27H22F6N6O4 and a molecular weight of 608.50 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074545
• Molecular Formula: C27H22F6N6O4
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.16
• IUPAC Name: 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-c3cncnc3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H21F3N6O2.C2HF3O2/c1-29-24(35)17-5-3-4-6-19(17)33-21-10-23(32-13-18(21)25(26,27)28)34-20-8-7-15(9-22(20)36-2)16-11-30-14-31-12-16;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,29,35)(H2,32,33,34);(H,6,7)
• InChIKey: BDJCTUYJXORHRF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.50
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117074545) is 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-c3cncnc3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BDJCTUYJXORHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2.C2HF3O2/c1-29-24(35)17-5-3-4-6-19(17)33-21-10-23(32-13-18(21)25(26,27)28)34-20-8-7-15(9-22(20)36-2)16-11-30-14-31-12-16;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,29,35)(H2,32,33,34);(H,6,7).

What are the key properties of 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.50 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).