5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C29H27FN6O4 — CID 176820127

About 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176820127) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176820127
• Molecular Formula: C29H27FN6O4
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.21
• IUPAC Name: 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nc(-c2cn([C@@H]3C[C@H]3CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2C2CC2)ccc1F
• InChI: InChI=1S/C29H27FN6O4/c1-14-21(30)6-7-22(32-14)20-13-35(34-26(20)15-2-3-15)24-10-16(24)12-31-17-4-5-18-19(11-17)29(40)36(28(18)39)23-8-9-25(37)33-27(23)38/h4-7,11,13,15-16,23-24,31H,2-3,8-10,12H2,1H3,(H,33,37,38)/t16-,23?,24+/m0/s1
• InChIKey: DHOPBGUNCGKFFT-ILHYTBSESA-N
• XLogP: 3.34
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176820127) is 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nc(-c2cn([C@@H]3C[C@H]3CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2C2CC2)ccc1F.

What is the InChIKey of 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is DHOPBGUNCGKFFT-ILHYTBSESA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-14-21(30)6-7-22(32-14)20-13-35(34-26(20)15-2-3-15)24-10-16(24)12-31-17-4-5-18-19(11-17)29(40)36(28(18)39)23-8-9-25(37)33-27(23)38/h4-7,11,13,15-16,23-24,31H,2-3,8-10,12H2,1H3,(H,33,37,38)/t16-,23?,24+/m0/s1.

What are the key properties of 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 542.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,2R)-2-[3-cyclopropyl-4-(5-fluoro-6-methyl-2-pyridinyl)pyrazol-1-yl]cyclopropyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176820127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).