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

C28H28ClF2N5O3 — CID 58762408

About 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-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-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762408) has the molecular formula C28H28ClF2N5O3 and a molecular weight of 556.01 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-(2-isocyanopropan-2-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-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58762408
• Molecular Formula: C28H28ClF2N5O3
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.18
• IUPAC Name: 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
• SMILES: [C-]#[N+]C(C)(C)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C28H28ClF2N5O3/c1-27(2,32-3)24-20(30)10-16(11-21(24)31)8-9-28(17-6-4-5-7-17)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,4-9,12-13H2,1-2H3
• InChIKey: JWNBDQGSPFRJFP-UHFFFAOYSA-N
• XLogP: 6.07
• 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	556.01
LogP ≤ 5	6.07
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-(2-isocyanopropan-2-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-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762408) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-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-[3,5-difluoro-4-(2-isocyanopropan-2-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-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is [C-]#[N+]C(C)(C)c1c(F)cc(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-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?

The InChIKey is JWNBDQGSPFRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3/c1-27(2,32-3)24-20(30)10-16(11-21(24)31)8-9-28(17-6-4-5-7-17)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,4-9,12-13H2,1-2H3.

What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-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-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 556.01 g/mol, XLogP of 6.07, 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-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).