1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea

C32H36F3N5O4 — CID 71575459

About 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 71575459) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 71575459
• Molecular Formula: C32H36F3N5O4
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.27
• IUPAC Name: 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C32H36F3N5O4/c1-21-9-16-28-39-29(30(40(28)20-21)37-23-7-4-3-5-8-23)22-10-15-26(42-2)27(19-22)43-18-6-17-36-31(41)38-24-11-13-25(14-12-24)44-32(33,34)35/h9-16,19-20,23,37H,3-8,17-18H2,1-2H3,(H2,36,38,41)
• InChIKey: JOJGUPXVZUGZQN-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 98.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 71575459) is 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is JOJGUPXVZUGZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-21-9-16-28-39-29(30(40(28)20-21)37-23-7-4-3-5-8-23)22-10-15-26(42-2)27(19-22)43-18-6-17-36-31(41)38-24-11-13-25(14-12-24)44-32(33,34)35/h9-16,19-20,23,37H,3-8,17-18H2,1-2H3,(H2,36,38,41).

What are the key properties of 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 611.67 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 71575459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).