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

C29H31F2N5O3 — CID 58762256

About 2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)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-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762256) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)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-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58762256
• Molecular Formula: C29H31F2N5O3
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: 2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)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+]C(C)(C)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C29H31F2N5O3/c1-17-15-33-27-34-24(35-36(27)16-17)13-20-23(37)14-29(39-26(20)38,19-7-5-6-8-19)10-9-18-11-21(30)25(22(31)12-18)28(2,3)32-4/h11-12,15-16,19,37H,5-10,13-14H2,1-3H3
• InChIKey: UDTGCVFSYSGILF-UHFFFAOYSA-N
• XLogP: 5.73
• 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	535.60
LogP ≤ 5	5.73
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-(2-isocyanopropan-2-yl)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-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762256) is 2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)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-(2-isocyanopropan-2-yl)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-(2-isocyanopropan-2-yl)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+]C(C)(C)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F.

What is the InChIKey of 2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)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 UDTGCVFSYSGILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-17-15-33-27-34-24(35-36(27)16-17)13-20-23(37)14-29(39-26(20)38,19-7-5-6-8-19)10-9-18-11-21(30)25(22(31)12-18)28(2,3)32-4/h11-12,15-16,19,37H,5-10,13-14H2,1-3H3.

What are the key properties of 2-cyclopentyl-2-[2-[3,5-difluoro-4-(2-isocyanopropan-2-yl)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-(2-isocyanopropan-2-yl)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 535.60 g/mol, XLogP of 5.73, 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-(2-isocyanopropan-2-yl)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 58762256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).