4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one

C25H22ClF4N5O2 — CID 159039622

About 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one

4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one (PubChem CID 159039622) has the molecular formula C25H22ClF4N5O2 and a molecular weight of 535.93 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one.

Molecular Properties

• Compound Name: 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one
• PubChem CID: 159039622
• Molecular Formula: C25H22ClF4N5O2
• Molecular Weight: 535.93 g/mol
• Exact Mass: 535.14
• IUPAC Name: 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one
• SMILES: CC(C)(N)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CCC(=O)c2cn3cccnc3n2)C(F)(F)F)c1
• InChI: InChI=1S/C25H22ClF4N5O2/c1-23(2,31)15-11-18(14-4-5-17(27)16(26)10-14)33-21(12-15)24(37,25(28,29)30)7-6-20(36)19-13-35-9-3-8-32-22(35)34-19/h3-5,8-13,37H,6-7,31H2,1-2H3
• InChIKey: XNWAJWORYZJNCS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.93
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one?

The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one (CID 159039622) is 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one.

What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one?

The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one is CC(C)(N)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CCC(=O)c2cn3cccnc3n2)C(F)(F)F)c1.

What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one?

The InChIKey is XNWAJWORYZJNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N5O2/c1-23(2,31)15-11-18(14-4-5-17(27)16(26)10-14)33-21(12-15)24(37,25(28,29)30)7-6-20(36)19-13-35-9-3-8-32-22(35)34-19/h3-5,8-13,37H,6-7,31H2,1-2H3.

What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one?

4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one has a molecular weight of 535.93 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-imidazo[1,2-a]pyrimidin-2-ylpentan-1-one is sourced from PubChem (CID 159039622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).