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

C29H29F2N5O3 — CID 58762365

About 2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762365) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58762365
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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+]C1(c2c(F)cc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(C)cn5n4)C(=O)O3)cc2F)CC1
• InChI: InChI=1S/C29H29F2N5O3/c1-17-15-33-27-34-24(35-36(27)16-17)13-20-23(37)14-29(39-26(20)38,19-5-3-4-6-19)8-7-18-11-21(30)25(22(31)12-18)28(32-2)9-10-28/h11-12,15-16,19,37H,3-10,13-14H2,1H3
• InChIKey: YRBQFNOBLHXKFA-UHFFFAOYSA-N
• XLogP: 5.48
• 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	533.58
LogP ≤ 5	5.48
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-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762365) is 2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)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+]C1(c2c(F)cc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(C)cn5n4)C(=O)O3)cc2F)CC1.

What is the InChIKey of 2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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 YRBQFNOBLHXKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-17-15-33-27-34-24(35-36(27)16-17)13-20-23(37)14-29(39-26(20)38,19-5-3-4-6-19)8-7-18-11-21(30)25(22(31)12-18)28(32-2)9-10-28/h11-12,15-16,19,37H,3-10,13-14H2,1H3.

What are the key properties of 2-cyclopentyl-2-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)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 533.58 g/mol, XLogP of 5.48, 7 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-(1-isocyanocyclopropyl)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 58762365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).