1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C31H33F4N5O3 — CID 71575235

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

1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575235) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 71575235
• Molecular Formula: C31H33F4N5O3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.25
• IUPAC Name: 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1cc(-c2nc3ccc(F)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H33F4N5O3/c1-42-26-18-20(28-29(37-23-6-3-2-4-7-23)40-19-22(32)11-15-27(40)39-28)8-14-25(26)43-17-5-16-36-30(41)38-24-12-9-21(10-13-24)31(33,34)35/h8-15,18-19,23,37H,2-7,16-17H2,1H3,(H2,36,38,41)
• InChIKey: WVXQNRBKMRKASO-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575235) is 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1cc(-c2nc3ccc(F)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is WVXQNRBKMRKASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-42-26-18-20(28-29(37-23-6-3-2-4-7-23)40-19-22(32)11-15-27(40)39-28)8-14-25(26)43-17-5-16-36-30(41)38-24-12-9-21(10-13-24)31(33,34)35/h8-15,18-19,23,37H,2-7,16-17H2,1H3,(H2,36,38,41).

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

1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 599.63 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-(cyclohexylamino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).