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

C31H35F2N5O3 — CID 58762235

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

2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762235) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58762235
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
• SMILES: [C-]#[N+]C(CC)(CC)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C31H35F2N5O3/c1-5-30(6-2,34-4)27-23(32)13-20(14-24(27)33)11-12-31(21-9-7-8-10-21)16-25(39)22(28(40)41-31)15-26-36-29-35-17-19(3)18-38(29)37-26/h13-14,17-18,21,39H,5-12,15-16H2,1-3H3
• InChIKey: ZQKPTEPJQOPSHG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 93.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	6.51
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 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?

The IUPAC name of 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762235) is 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

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

The canonical SMILES for 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is [C-]#[N+]C(CC)(CC)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F.

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

The InChIKey is ZQKPTEPJQOPSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-5-30(6-2,34-4)27-23(32)13-20(14-24(27)33)11-12-31(21-9-7-8-10-21)16-25(39)22(28(40)41-31)15-26-36-29-35-17-19(3)18-38(29)37-26/h13-14,17-18,21,39H,5-12,15-16H2,1-3H3.

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

2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 563.65 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58762235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).