1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C30H31ClF3N5O3 — CID 71575349

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

1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575349) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is 1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 71575349
• Molecular Formula: C30H31ClF3N5O3
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.21
• IUPAC Name: 1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCC2)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H31ClF3N5O3/c1-41-25-17-19(27-28(36-22-5-2-3-6-22)39-18-21(31)10-14-26(39)38-27)7-13-24(25)42-16-4-15-35-29(40)37-23-11-8-20(9-12-23)30(32,33)34/h7-14,17-18,22,36H,2-6,15-16H2,1H3,(H2,35,37,40)
• InChIKey: WCOXXRLXLYBGFA-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	7.63
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-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575349) is 1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

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

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

The InChIKey is WCOXXRLXLYBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3/c1-41-25-17-19(27-28(36-22-5-2-3-6-22)39-18-21(31)10-14-26(39)38-27)7-13-24(25)42-16-4-15-35-29(40)37-23-11-8-20(9-12-23)30(32,33)34/h7-14,17-18,22,36H,2-6,15-16H2,1H3,(H2,35,37,40).

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

1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 602.06 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).