5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one

C30H33ClFN5O3 — CID 58762336

About 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one

5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762336) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

• Compound Name: 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762336
• Molecular Formula: C30H33ClFN5O3
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.23
• IUPAC Name: 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
• SMILES: [C-]#[N+]C(CC)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C30H33ClFN5O3/c1-4-29(5-2,33-3)23-11-10-19(14-24(23)32)12-13-30(20-8-6-7-9-20)16-25(38)22(27(39)40-30)15-26-35-28-34-17-21(31)18-37(28)36-26/h10-11,14,17-18,20,38H,4-9,12-13,15-16H2,1-2H3
• InChIKey: XZWLJZZKYNNYNV-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 93.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?

The IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762336) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one.

What is the SMILES notation for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?

The canonical SMILES for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is [C-]#[N+]C(CC)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F.

What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?

The InChIKey is XZWLJZZKYNNYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-4-29(5-2,33-3)23-11-10-19(14-24(23)32)12-13-30(20-8-6-7-9-20)16-25(38)22(27(39)40-30)15-26-35-28-34-17-21(31)18-37(28)36-26/h10-11,14,17-18,20,38H,4-9,12-13,15-16H2,1-2H3.

What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?

5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 566.08 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).