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

C28H29F2N5O3 — CID 90731470

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

6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (PubChem CID 90731470) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• PubChem CID: 90731470
• Molecular Formula: C28H29F2N5O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• SMILES: [C-]#[N+]C(C)(C)c1c(F)cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C28H29F2N5O3/c1-27(2,31-3)24-20(29)13-17(14-21(24)30)9-10-28(18-7-4-5-8-18)16-22(36)19(25(37)38-28)15-23-33-26-32-11-6-12-35(26)34-23/h6,11-14,18-19H,4-5,7-10,15-16H2,1-2H3
• InChIKey: XIKAKVVZHHNOND-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.79
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-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (CID 90731470) is 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

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

The canonical SMILES for 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is [C-]#[N+]C(C)(C)c1c(F)cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F.

What is the InChIKey of 6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The InChIKey is XIKAKVVZHHNOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-27(2,31-3)24-20(29)13-17(14-21(24)30)9-10-28(18-7-4-5-8-18)16-22(36)19(25(37)38-28)15-23-33-26-32-11-6-12-35(26)34-23/h6,11-14,18-19H,4-5,7-10,15-16H2,1-2H3.

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

6-cyclopentyl-6-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione has a molecular weight of 521.57 g/mol, XLogP of 4.79, 7 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-(2-isocyanopropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is sourced from PubChem (CID 90731470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).