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

C28H27ClFN5O3 — CID 58762230

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 58762230) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 58762230
• Molecular Formula: C28H27ClFN5O3
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: [C-]#[N+]C1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1
• InChI: InChI=1S/C28H27ClFN5O3/c1-31-27(10-11-27)21-7-6-17(12-22(21)30)8-9-28(18-4-2-3-5-18)14-23(36)20(25(37)38-28)13-24-33-26-32-15-19(29)16-35(26)34-24/h6-7,12,15-16,18,20H,2-5,8-11,13-14H2
• InChIKey: HSUDWRUZNAYZGI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 90.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	5.06
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 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione?

The IUPAC name of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione (CID 58762230) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione.

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

The canonical SMILES for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione is [C-]#[N+]C1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1.

What is the InChIKey of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is HSUDWRUZNAYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-31-27(10-11-27)21-7-6-17(12-22(21)30)8-9-28(18-4-2-3-5-18)14-23(36)20(25(37)38-28)13-24-33-26-32-15-19(29)16-35(26)34-24/h6-7,12,15-16,18,20H,2-5,8-11,13-14H2.

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 536.01 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 58762230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).