2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile

C30H33F2N5O3 — CID 11272817

About 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile (PubChem CID 11272817) has the molecular formula C30H33F2N5O3 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
• PubChem CID: 11272817
• Molecular Formula: C30H33F2N5O3
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.26
• IUPAC Name: 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C30H33F2N5O3/c1-17-11-18(2)37-28(34-17)35-25(36-37)14-21-24(38)15-30(40-27(21)39,20-7-5-6-8-20)10-9-19-12-22(31)26(23(32)13-19)29(3,4)16-33/h11-13,20-21H,5-10,14-15H2,1-4H3
• InChIKey: FBABMYMWHBCXLZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 110.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.06
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 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile (CID 11272817) is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1.

What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?

The InChIKey is FBABMYMWHBCXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3/c1-17-11-18(2)37-28(34-17)35-25(36-37)14-21-24(38)15-30(40-27(21)39,20-7-5-6-8-20)10-9-19-12-22(31)26(23(32)13-19)29(3,4)16-33/h11-13,20-21H,5-10,14-15H2,1-4H3.

What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 549.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 11272817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).