(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide

C25H29ClF3N5O3 — CID 118631796

About (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide (PubChem CID 118631796) has the molecular formula C25H29ClF3N5O3 and a molecular weight of 539.99 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide
• PubChem CID: 118631796
• Molecular Formula: C25H29ClF3N5O3
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.19
• IUPAC Name: (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCn1c(N2CCC[C@H]2C(=O)NC[C@H](O)C(F)(F)F)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C25H29ClF3N5O3/c1-2-3-4-11-33-21(32-12-5-6-19(32)23(37)30-14-20(35)25(27,28)29)13-22(36)34-15-18(31-24(33)34)16-7-9-17(26)10-8-16/h7-10,13,15,19-20,35H,2-6,11-12,14H2,1H3,(H,30,37)/t19-,20-/m0/s1
• InChIKey: LFIRJBHTZHFSFP-PMACEKPBSA-N
• XLogP: 4.01
• TPSA: 91.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
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 (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide (CID 118631796) is (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide is CCCCCn1c(N2CCC[C@H]2C(=O)NC[C@H](O)C(F)(F)F)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

What is the InChIKey of (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide?

The InChIKey is LFIRJBHTZHFSFP-PMACEKPBSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3/c1-2-3-4-11-33-21(32-12-5-6-19(32)23(37)30-14-20(35)25(27,28)29)13-22(36)34-15-18(31-24(33)34)16-7-9-17(26)10-8-16/h7-10,13,15,19-20,35H,2-6,11-12,14H2,1H3,(H,30,37)/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide has a molecular weight of 539.99 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118631796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).