3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H36F2N4O3 — CID 175995459

About 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175995459) has the molecular formula C27H36F2N4O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175995459
• Molecular Formula: C27H36F2N4O3
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cccc3N(CCC3CC3)C3CCC(NC(CF)CF)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C27H36F2N4O3/c28-14-19(15-29)30-18-6-8-20(9-7-18)32(13-12-17-4-5-17)23-3-1-2-21-22(23)16-33(27(21)36)24-10-11-25(34)31-26(24)35/h1-3,17-20,24,30H,4-16H2,(H,31,34,35)
• InChIKey: YZWSTDGKSRMAMT-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175995459) is 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cccc3N(CCC3CC3)C3CCC(NC(CF)CF)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YZWSTDGKSRMAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O3/c28-14-19(15-29)30-18-6-8-20(9-7-18)32(13-12-17-4-5-17)23-3-1-2-21-22(23)16-33(27(21)36)24-10-11-25(34)31-26(24)35/h1-3,17-20,24,30H,4-16H2,(H,31,34,35).

What are the key properties of 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 502.61 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175995459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).