2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

C30H34FN5O4 — CID 58762777

About 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762777) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58762777
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
• SMILES: [C-]#[N+]C(C)(C)c1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C30H34FN5O4/c1-18-16-33-28-34-26(35-36(28)17-18)13-21-24(37)15-30(40-27(21)38,20-8-6-7-9-20)11-10-19-12-23(31)22(14-25(19)39-5)29(2,3)32-4/h12,14,16-17,20,37H,6-11,13,15H2,1-3,5H3
• InChIKey: BDOLDNAOBPBDJO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 103.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762777) is 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is [C-]#[N+]C(C)(C)c1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F.

What is the InChIKey of 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?

The InChIKey is BDOLDNAOBPBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-18-16-33-28-34-26(35-36(28)17-18)13-21-24(37)15-30(40-27(21)38,20-8-6-7-9-20)11-10-19-12-23(31)22(14-25(19)39-5)29(2,3)32-4/h12,14,16-17,20,37H,6-11,13,15H2,1-3,5H3.

What are the key properties of 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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 547.63 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[2-[5-fluoro-4-(2-isocyanopropan-2-yl)-2-methoxyphenyl]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 58762777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).