3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione

C26H28ClFN4O4 — CID 90957146

About 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione (PubChem CID 90957146) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 90957146
• Molecular Formula: C26H28ClFN4O4
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.18
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione
• SMILES: C[C@@H](O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C26H28ClFN4O4/c1-15(33)19-7-6-16(10-21(19)28)8-9-26(17-4-2-3-5-17)12-22(34)20(24(35)36-26)11-23-30-25-29-13-18(27)14-32(25)31-23/h6-7,10,13-15,17,20,33H,2-5,8-9,11-12H2,1H3/t15-,20?,26?/m1/s1
• InChIKey: GEUJKQYHDWIKHP-LLRIXVNFSA-N
• XLogP: 4.21
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione?

The IUPAC name of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione (CID 90957146) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione.

What is the SMILES notation for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione?

The canonical SMILES for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione is C[C@@H](O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F.

What is the InChIKey of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione?

The InChIKey is GEUJKQYHDWIKHP-LLRIXVNFSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-15(33)19-7-6-16(10-21(19)28)8-9-26(17-4-2-3-5-17)12-22(34)20(24(35)36-26)11-23-30-25-29-13-18(27)14-32(25)31-23/h6-7,10,13-15,17,20,33H,2-5,8-9,11-12H2,1H3/t15-,20?,26?/m1/s1.

What are the key properties of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione?

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione has a molecular weight of 514.99 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 90957146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).