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

C29H29F2N5O3 — CID 90701270

About 6-cyclopentyl-6-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 90701270) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 90701270
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 6-cyclopentyl-6-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• 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/h11-12,15-16,19-20H,3-10,13-14H2,1H3
• InChIKey: NOOMNGJRGVLEOZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 90.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.86
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-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 90701270) is 6-cyclopentyl-6-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione 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 6-cyclopentyl-6-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is NOOMNGJRGVLEOZ-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/h11-12,15-16,19-20H,3-10,13-14H2,1H3.

What are the key properties of 6-cyclopentyl-6-[2-[3,5-difluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)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 533.58 g/mol, XLogP of 4.86, 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-(1-isocyanocyclopropyl)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 90701270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).