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

C31H34F3N5O4 — CID 71575236

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

1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 71575236) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 71575236
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: COc1cc(-c2nc3ccc(C)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C31H34F3N5O4/c1-20-8-15-27-38-28(29(39(27)19-20)36-22-6-3-4-7-22)21-9-14-25(26(18-21)41-2)42-17-5-16-35-30(40)37-23-10-12-24(13-11-23)43-31(32,33)34/h8-15,18-19,22,36H,3-7,16-17H2,1-2H3,(H2,35,37,40)
• InChIKey: UWQSTMMMGWPUKC-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 98.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	7.16
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-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 71575236) is 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1cc(-c2nc3ccc(C)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is UWQSTMMMGWPUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-20-8-15-27-38-28(29(39(27)19-20)36-22-6-3-4-7-22)21-9-14-25(26(18-21)41-2)42-17-5-16-35-30(40)37-23-10-12-24(13-11-23)43-31(32,33)34/h8-15,18-19,22,36H,3-7,16-17H2,1-2H3,(H2,35,37,40).

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

1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 597.64 g/mol, XLogP of 7.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-(cyclopentylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 71575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).