5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine

C26H26F4N6O — CID 70995523

About 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine

5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine (PubChem CID 70995523) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine
• PubChem CID: 70995523
• Molecular Formula: C26H26F4N6O
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.21
• IUPAC Name: 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine
• SMILES: Cn1c(Nc2cccc(C3(F)CCN(CC(F)(F)F)CC3)c2)nc2cc(Oc3ccnc(N)c3)ccc21
• InChI: InChI=1S/C26H26F4N6O/c1-35-22-6-5-19(37-20-7-10-32-23(31)15-20)14-21(22)34-24(35)33-18-4-2-3-17(13-18)25(27)8-11-36(12-9-25)16-26(28,29)30/h2-7,10,13-15H,8-9,11-12,16H2,1H3,(H2,31,32)(H,33,34)
• InChIKey: WKYFWGYAFPIRMG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 81.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine?

The IUPAC name of 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine (CID 70995523) is 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine.

What is the SMILES notation for 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine?

The canonical SMILES for 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine is Cn1c(Nc2cccc(C3(F)CCN(CC(F)(F)F)CC3)c2)nc2cc(Oc3ccnc(N)c3)ccc21.

What is the InChIKey of 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine?

The InChIKey is WKYFWGYAFPIRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-35-22-6-5-19(37-20-7-10-32-23(31)15-20)14-21(22)34-24(35)33-18-4-2-3-17(13-18)25(27)8-11-36(12-9-25)16-26(28,29)30/h2-7,10,13-15H,8-9,11-12,16H2,1H3,(H2,31,32)(H,33,34).

What are the key properties of 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine?

5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine has a molecular weight of 514.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-amino-4-pyridinyl)oxy]-N-[3-[4-fluoro-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 70995523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).