1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H23F3N6O — CID 68621884

About 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68621884) has the molecular formula C28H23F3N6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 68621884
• Molecular Formula: C28H23F3N6O
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CN(C)c1ccc(-c2ccn3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc3c2)cn1
• InChI: InChI=1S/C28H23F3N6O/c1-36(2)25-11-8-20(16-32-25)19-12-13-37-24(17-33-26(37)14-19)18-6-9-22(10-7-18)34-27(38)35-23-5-3-4-21(15-23)28(29,30)31/h3-17H,1-2H3,(H2,34,35,38)
• InChIKey: DMYFTTQIAUBMHB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 68621884) is 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(C)c1ccc(-c2ccn3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc3c2)cn1.

What is the InChIKey of 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is DMYFTTQIAUBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O/c1-36(2)25-11-8-20(16-32-25)19-12-13-37-24(17-33-26(37)14-19)18-6-9-22(10-7-18)34-27(38)35-23-5-3-4-21(15-23)28(29,30)31/h3-17H,1-2H3,(H2,34,35,38).

What are the key properties of 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 516.53 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68621884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).