4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride

C25H25ClF5N5O3 — CID 117075262

About 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride

4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride (PubChem CID 117075262) has the molecular formula C25H25ClF5N5O3 and a molecular weight of 573.95 g/mol. Its IUPAC name is 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
• PubChem CID: 117075262
• Molecular Formula: C25H25ClF5N5O3
• Molecular Weight: 573.95 g/mol
• Exact Mass: 573.16
• IUPAC Name: 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
• SMILES: CNC(=O)c1cc(F)c(F)cc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.Cl
• InChI: InChI=1S/C25H24F5N5O3.ClH/c1-31-24(36)15-10-17(26)18(27)11-20(15)33-21-12-23(32-13-16(21)25(28,29)30)34-19-4-3-14(9-22(19)37-2)35-5-7-38-8-6-35;/h3-4,9-13H,5-8H2,1-2H3,(H,31,36)(H2,32,33,34);1H
• InChIKey: RZBGKXGIBNBXJM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride (CID 117075262) is 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride.

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

The canonical SMILES for 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride is CNC(=O)c1cc(F)c(F)cc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.Cl.

What is the InChIKey of 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride?

The InChIKey is RZBGKXGIBNBXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N5O3.ClH/c1-31-24(36)15-10-17(26)18(27)11-20(15)33-21-12-23(32-13-16(21)25(28,29)30)34-19-4-3-14(9-22(19)37-2)35-5-7-38-8-6-35;/h3-4,9-13H,5-8H2,1-2H3,(H,31,36)(H2,32,33,34);1H.

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

4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride has a molecular weight of 573.95 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 117075262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).