1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C31H33ClF3N5O2 — CID 71575560

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

1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575560) has the molecular formula C31H33ClF3N5O2 and a molecular weight of 600.09 g/mol. Its IUPAC name is 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 71575560
• Molecular Formula: C31H33ClF3N5O2
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)c(NC3CCCCC3)n2c1
• InChI: InChI=1S/C31H33ClF3N5O2/c1-20-8-15-27-39-28(29(40(27)19-20)37-23-6-3-2-4-7-23)21-9-14-26(25(32)18-21)42-17-5-16-36-30(41)38-24-12-10-22(11-13-24)31(33,34)35/h8-15,18-19,23,37H,2-7,16-17H2,1H3,(H2,36,38,41)
• InChIKey: GVIBHEMBVKBBBF-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575560) is 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)c(NC3CCCCC3)n2c1.

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

The InChIKey is GVIBHEMBVKBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O2/c1-20-8-15-27-39-28(29(40(27)19-20)37-23-6-3-2-4-7-23)21-9-14-26(25(32)18-21)42-17-5-16-36-30(41)38-24-12-10-22(11-13-24)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-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 600.09 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).