5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

C29H29FN6O4 — CID 166994806

About 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166994806) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166994806
• Molecular Formula: C29H29FN6O4
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.22
• IUPAC Name: 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6cc(F)ccn6)c(C6CC6)n5)C4)cc3C2=O)C(O)N1
• InChI: InChI=1S/C29H29FN6O4/c30-17-7-8-31-23(11-17)22-14-35(34-26(22)16-1-2-16)19-9-15(10-19)13-32-18-3-4-20-21(12-18)29(40)36(28(20)39)24-5-6-25(37)33-27(24)38/h3-4,7-8,11-12,14-16,19,24,27,32,38H,1-2,5-6,9-10,13H2,(H,33,37)
• InChIKey: DJHQDAJEUHAICU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
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-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 166994806) is 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6cc(F)ccn6)c(C6CC6)n5)C4)cc3C2=O)C(O)N1.

What is the InChIKey of 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is DJHQDAJEUHAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4/c30-17-7-8-31-23(11-17)22-14-35(34-26(22)16-1-2-16)19-9-15(10-19)13-32-18-3-4-20-21(12-18)29(40)36(28(20)39)24-5-6-25(37)33-27(24)38/h3-4,7-8,11-12,14-16,19,24,27,32,38H,1-2,5-6,9-10,13H2,(H,33,37).

What are the key properties of 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 544.59 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-cyclopropyl-4-(4-fluoro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166994806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).