4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C30H34F7N5O6 — CID 87585153

About 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585153) has the molecular formula C30H34F7N5O6 and a molecular weight of 693.62 g/mol. Its IUPAC name is 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585153
• Molecular Formula: C30H34F7N5O6
• Molecular Weight: 693.62 g/mol
• Exact Mass: 693.24
• IUPAC Name: 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2cccc(N(C)C)n2)cc1
• InChI: InChI=1S/C26H32FN5O2.2C2HF3O2/c1-6-33-21-14-19(25(27)22(15-21)34-17(2)3)16-32(20-12-10-18(11-13-20)26(28)29)24-9-7-8-23(30-24)31(4)5;2*3-2(4,5)1(6)7/h7-15,17H,6,16H2,1-5H3,(H3,28,29);2*(H,6,7)
• InChIKey: XFARZXWBBBZLCY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 162.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87585153) is 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2cccc(N(C)C)n2)cc1.

What is the InChIKey of 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XFARZXWBBBZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2.2C2HF3O2/c1-6-33-21-14-19(25(27)22(15-21)34-17(2)3)16-32(20-12-10-18(11-13-20)26(28)29)24-9-7-8-23(30-24)31(4)5;2*3-2(4,5)1(6)7/h7-15,17H,6,16H2,1-5H3,(H3,28,29);2*(H,6,7).

What are the key properties of 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 693.62 g/mol, XLogP of 6.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).