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

C31H35F2N5O3 — CID 90789543

About 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 90789543) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 90789543
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• 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/h13-14,17-18,21-22H,5-12,15-16H2,1-3H3
• InChIKey: KYAJSVBLWSBRJG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 90.81 Ų
• 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	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 90789543) is 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

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

The canonical SMILES for 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione 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 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is KYAJSVBLWSBRJG-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/h13-14,17-18,21-22H,5-12,15-16H2,1-3H3.

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

6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 563.65 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[3,5-difluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 90789543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).