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

C27H30ClFN4O4 — CID 90805175

About 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 90805175) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 90805175
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione
• SMILES: CC(C)(O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C27H30ClFN4O4/c1-26(2,36)20-8-7-16(11-21(20)29)9-10-27(17-5-3-4-6-17)13-22(34)19(24(35)37-27)12-23-31-25-30-14-18(28)15-33(25)32-23/h7-8,11,14-15,17,19,36H,3-6,9-10,12-13H2,1-2H3
• InChIKey: CUVVGVWWVHPJIN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	4.38
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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione (CID 90805175) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione is CC(C)(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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is CUVVGVWWVHPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-26(2,36)20-8-7-16(11-21(20)29)9-10-27(17-5-3-4-6-17)13-22(34)19(24(35)37-27)12-23-31-25-30-14-18(28)15-33(25)32-23/h7-8,11,14-15,17,19,36H,3-6,9-10,12-13H2,1-2H3.

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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 529.01 g/mol, XLogP of 4.38, 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-(2-hydroxypropan-2-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 90805175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).