1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone

C28H24Cl2F3N5O — CID 158299074

About 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone

1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 158299074) has the molecular formula C28H24Cl2F3N5O and a molecular weight of 574.43 g/mol. Its IUPAC name is 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158299074
• Molecular Formula: C28H24Cl2F3N5O
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.13
• IUPAC Name: 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
• SMILES: O=C(Cc1cc(C(F)(F)F)ccc1Cl)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
• InChI: InChI=1S/C28H24Cl2F3N5O/c29-20-5-2-17(3-6-20)26-24(37-11-1-10-34-27(37)35-26)16-36-14-21-7-8-22(15-36)38(21)25(39)13-18-12-19(28(31,32)33)4-9-23(18)30/h1-6,9-12,21-22H,7-8,13-16H2
• InChIKey: GMGXDQMGNRBPJV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone (CID 158299074) is 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(C(F)(F)F)ccc1Cl)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2.

What is the InChIKey of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is GMGXDQMGNRBPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N5O/c29-20-5-2-17(3-6-20)26-24(37-11-1-10-34-27(37)35-26)16-36-14-21-7-8-22(15-36)38(21)25(39)13-18-12-19(28(31,32)33)4-9-23(18)30/h1-6,9-12,21-22H,7-8,13-16H2.

What are the key properties of 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?

1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 574.43 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158299074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).