N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

C31H31F6N7O2 — CID 58587950

About N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 58587950) has the molecular formula C31H31F6N7O2 and a molecular weight of 647.62 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
• PubChem CID: 58587950
• Molecular Formula: C31H31F6N7O2
• Molecular Weight: 647.62 g/mol
• Exact Mass: 647.24
• IUPAC Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
• InChI: InChI=1S/C31H31F6N7O2/c1-38-29-40-14-12-24(42-29)21-7-5-13-39-28(21)46-20-9-10-23(32)22(18-20)27(45)41-25-17-19(30(33,34)31(35,36)37)8-11-26(25)44(4)16-6-15-43(2)3/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,41,45)(H,38,40,42)
• InChIKey: RHFIOWXRNSYWCP-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.62
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (CID 58587950) is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1.

What is the InChIKey of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

The InChIKey is RHFIOWXRNSYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N7O2/c1-38-29-40-14-12-24(42-29)21-7-5-13-39-28(21)46-20-9-10-23(32)22(18-20)27(45)41-25-17-19(30(33,34)31(35,36)37)8-11-26(25)44(4)16-6-15-43(2)3/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,41,45)(H,38,40,42).

What are the key properties of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 647.62 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58587950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).