(3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C32H31ClFN9O3 — CID 169265874

About (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

(3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169265874) has the molecular formula C32H31ClFN9O3 and a molecular weight of 644.11 g/mol. Its IUPAC name is (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169265874
• Molecular Formula: C32H31ClFN9O3
• Molecular Weight: 644.11 g/mol
• Exact Mass: 643.22
• IUPAC Name: (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C=C1CN(c2ncc(Cl)c(Nc3cc(F)c4c(c3)CC(=O)N4C)n2)CC[C@H]1Nc1ccc2c([C@H]3CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C32H31ClFN9O3/c1-16-15-43(32-35-14-22(33)30(39-32)37-19-10-17-11-27(45)41(2)29(17)23(34)12-19)9-8-24(16)36-18-4-5-20-25(13-18)42(3)40-28(20)21-6-7-26(44)38-31(21)46/h4-5,10,12-14,21,24,36H,1,6-9,11,15H2,2-3H3,(H,35,37,39)(H,38,44,46)/t21-,24-/m1/s1
• InChIKey: PRIVXEGFOLAYQM-ZJSXRUAMSA-N
• XLogP: 4.19
• TPSA: 137.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169265874) is (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is C=C1CN(c2ncc(Cl)c(Nc3cc(F)c4c(c3)CC(=O)N4C)n2)CC[C@H]1Nc1ccc2c([C@H]3CCC(=O)NC3=O)nn(C)c2c1.

What is the InChIKey of (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is PRIVXEGFOLAYQM-ZJSXRUAMSA-N. The full InChI is InChI=1S/C32H31ClFN9O3/c1-16-15-43(32-35-14-22(33)30(39-32)37-19-10-17-11-27(45)41(2)29(17)23(34)12-19)9-8-24(16)36-18-4-5-20-25(13-18)42(3)40-28(20)21-6-7-26(44)38-31(21)46/h4-5,10,12-14,21,24,36H,1,6-9,11,15H2,2-3H3,(H,35,37,39)(H,38,44,46)/t21-,24-/m1/s1.

What are the key properties of (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

(3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 644.11 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[[(4R)-1-[5-chloro-4-[(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylidenepiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169265874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).