3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C26H29ClF3N5O3 — CID 156538209

About 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 156538209) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 g/mol. Its IUPAC name is 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 156538209
• Molecular Formula: C26H29ClF3N5O3
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.19
• IUPAC Name: 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CC[C@H]1CN(C(CC(=O)O)c2ccc(C(F)(F)F)cc2)[C@H](CC)CN1c1nc(=O)n(C)c2ccc(Cl)nc12
• InChI: InChI=1S/C26H29ClF3N5O3/c1-4-17-14-35(24-23-19(10-11-21(27)31-23)33(3)25(38)32-24)18(5-2)13-34(17)20(12-22(36)37)15-6-8-16(9-7-15)26(28,29)30/h6-11,17-18,20H,4-5,12-14H2,1-3H3,(H,36,37)/t17-,18+,20?/m1/s1
• InChIKey: JYXUHXFSHDQUTL-ZOVQDZKKSA-N
• XLogP: 4.90
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 156538209) is 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC[C@H]1CN(C(CC(=O)O)c2ccc(C(F)(F)F)cc2)[C@H](CC)CN1c1nc(=O)n(C)c2ccc(Cl)nc12.

What is the InChIKey of 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is JYXUHXFSHDQUTL-ZOVQDZKKSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3/c1-4-17-14-35(24-23-19(10-11-21(27)31-23)33(3)25(38)32-24)18(5-2)13-34(17)20(12-22(36)37)15-6-8-16(9-7-15)26(28,29)30/h6-11,17-18,20H,4-5,12-14H2,1-3H3,(H,36,37)/t17-,18+,20?/m1/s1.

What are the key properties of 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 552.00 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S)-4-(6-chloro-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-diethylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 156538209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).