1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile

C29H30FN5O3 — CID 91259633

About 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile

1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile (PubChem CID 91259633) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile
• PubChem CID: 91259633
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile
• SMILES: N#CC1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CCC1
• InChI: InChI=1S/C29H30FN5O3/c30-23-15-19(7-8-22(23)28(18-31)10-3-11-28)9-12-29(20-5-1-2-6-20)17-24(36)21(26(37)38-29)16-25-33-27-32-13-4-14-35(27)34-25/h4,7-8,13-15,20-21H,1-3,5-6,9-12,16-17H2
• InChIKey: OPCGFEZNNRIRAR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 110.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile (CID 91259633) is 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile is N#CC1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CCC1.

What is the InChIKey of 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile?

The InChIKey is OPCGFEZNNRIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c30-23-15-19(7-8-22(23)28(18-31)10-3-11-28)9-12-29(20-5-1-2-6-20)17-24(36)21(26(37)38-29)16-25-33-27-32-13-4-14-35(27)34-25/h4,7-8,13-15,20-21H,1-3,5-6,9-12,16-17H2.

What are the key properties of 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile?

1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile has a molecular weight of 515.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-cyclopentyl-4,6-dioxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxan-2-yl]ethyl]-2-fluorophenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 91259633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).