1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile

C32H37F2N5O5 — CID 167303012

About 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile

1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 167303012) has the molecular formula C32H37F2N5O5 and a molecular weight of 609.67 g/mol. Its IUPAC name is 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
• PubChem CID: 167303012
• Molecular Formula: C32H37F2N5O5
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.28
• IUPAC Name: 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(C(=O)N2CCC(C3CN([C@H]4[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CCCC4(F)F)C3)CC2)CC1
• InChI: InChI=1S/C32H37F2N5O5/c33-32(34)9-1-2-25(27(32)38-15-21(16-38)19-7-12-37(13-8-19)30(43)31(18-35)10-11-31)44-22-3-4-23-20(14-22)17-39(29(23)42)24-5-6-26(40)36-28(24)41/h3-4,14,19,21,24-25,27H,1-2,5-13,15-17H2,(H,36,40,41)/t24?,25-,27+/m1/s1
• InChIKey: BVWLIDYALRERGD-CVWIZFJUSA-N
• XLogP: 2.86
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 167303012) is 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is N#CC1(C(=O)N2CCC(C3CN([C@H]4[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CCCC4(F)F)C3)CC2)CC1.

What is the InChIKey of 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?

The InChIKey is BVWLIDYALRERGD-CVWIZFJUSA-N. The full InChI is InChI=1S/C32H37F2N5O5/c33-32(34)9-1-2-25(27(32)38-15-21(16-38)19-7-12-37(13-8-19)30(43)31(18-35)10-11-31)44-22-3-4-23-20(14-22)17-39(29(23)42)24-5-6-26(40)36-28(24)41/h3-4,14,19,21,24-25,27H,1-2,5-13,15-17H2,(H,36,40,41)/t24?,25-,27+/m1/s1.

What are the key properties of 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?

1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 609.67 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(1S,6R)-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-2,2-difluorocyclohexyl]azetidin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167303012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).