3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C34H37ClFN9O3 — CID 176947872

About 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176947872) has the molecular formula C34H37ClFN9O3 and a molecular weight of 674.18 g/mol. Its IUPAC name is 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176947872
• Molecular Formula: C34H37ClFN9O3
• Molecular Weight: 674.18 g/mol
• Exact Mass: 673.27
• IUPAC Name: 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)CC(=O)N6CC(C)(C)F)n4)CC3)cc21
• InChI: InChI=1S/C34H37ClFN9O3/c1-34(2,36)18-45-26-8-5-21(14-19(26)15-29(45)47)39-31-25(35)17-37-33(41-31)44-12-10-20(11-13-44)38-22-4-6-23-27(16-22)43(3)42-30(23)24-7-9-28(46)40-32(24)48/h4-6,8,14,16-17,20,24,38H,7,9-13,15,18H2,1-3H3,(H,37,39,41)(H,40,46,48)
• InChIKey: QRQUFRZZFFVRLR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 137.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176947872) is 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)CC(=O)N6CC(C)(C)F)n4)CC3)cc21.

What is the InChIKey of 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is QRQUFRZZFFVRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN9O3/c1-34(2,36)18-45-26-8-5-21(14-19(26)15-29(45)47)39-31-25(35)17-37-33(41-31)44-12-10-20(11-13-44)38-22-4-6-23-27(16-22)43(3)42-30(23)24-7-9-28(46)40-32(24)48/h4-6,8,14,16-17,20,24,38H,7,9-13,15,18H2,1-3H3,(H,37,39,41)(H,40,46,48).

What are the key properties of 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 674.18 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176947872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).