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

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

2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762753) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID	58762753
Molecular Formula	C28H30FN5O4
Molecular Weight	519.58 g/mol
Exact Mass	519.23
IUPAC Name	2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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)c1ccc(OCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
InChI	InChI=1S/C28H30FN5O4/c1-17-14-31-26-32-24(33-34(26)15-17)12-20-23(35)13-28(38-25(20)36,18-7-5-6-8-18)16-37-19-9-10-21(22(29)11-19)27(2,3)30-4/h9-11,14-15,18,35H,5-8,12-13,16H2,1-3H3
InChIKey	VLGSSRMOXNOJJO-UHFFFAOYSA-N
XLogP	5.04
TPSA	103.20 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762753) is 2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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)c1ccc(OCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F.

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

The InChIKey is VLGSSRMOXNOJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17-14-31-26-32-24(33-34(26)15-17)12-20-23(35)13-28(38-25(20)36,18-7-5-6-8-18)16-37-19-9-10-21(22(29)11-19)27(2,3)30-4/h9-11,14-15,18,35H,5-8,12-13,16H2,1-3H3.

What are the key properties of 2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?

2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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 519.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-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 58762753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).