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

C28H26ClF2N5O3 — CID 58762265

About 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762265) has the molecular formula C28H26ClF2N5O3 and a molecular weight of 554.00 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762265
• Molecular Formula: C28H26ClF2N5O3
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.17
• IUPAC Name: 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
• SMILES: [C-]#[N+]C1(c2c(F)cc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1
• InChI: InChI=1S/C28H26ClF2N5O3/c1-32-27(8-9-27)24-20(30)10-16(11-21(24)31)6-7-28(17-4-2-3-5-17)13-22(37)19(25(38)39-28)12-23-34-26-33-14-18(29)15-36(26)35-23/h10-11,14-15,17,37H,2-9,12-13H2
• InChIKey: KGEXDNXJFIZYAE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 93.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	5.83
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-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762265) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is [C-]#[N+]C1(c2c(F)cc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1.

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

The InChIKey is KGEXDNXJFIZYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O3/c1-32-27(8-9-27)24-20(30)10-16(11-21(24)31)6-7-28(17-4-2-3-5-17)13-22(37)19(25(38)39-28)12-23-34-26-33-14-18(29)15-36(26)35-23/h10-11,14-15,17,37H,2-9,12-13H2.

What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 554.00 g/mol, XLogP of 5.83, 7 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-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).