N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C40H46ClF5N10O5S — CID 170952069

About N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 170952069) has the molecular formula C40H46ClF5N10O5S and a molecular weight of 909.38 g/mol. Its IUPAC name is N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 170952069
• Molecular Formula: C40H46ClF5N10O5S
• Molecular Weight: 909.38 g/mol
• Exact Mass: 908.30
• IUPAC Name: N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: C[C@]1(O)CCCN(c2nc(Nc3ccc(S(=O)(=O)N[C@@H]4CCN(CC5CCN(c6ccc7c(c6)c(Cl)nn7C6CCC(=O)NC6=O)CC5)C[C@@H]4F)cc3F)ncc2C(F)(F)F)C1
• InChI: InChI=1S/C40H46ClF5N10O5S/c1-39(59)12-2-13-55(22-39)36-27(40(44,45)46)19-47-38(50-36)48-30-5-4-25(18-28(30)42)62(60,61)52-31-11-14-53(21-29(31)43)20-23-9-15-54(16-10-23)24-3-6-32-26(17-24)35(41)51-56(32)33-7-8-34(57)49-37(33)58/h3-6,17-19,23,29,31,33,52,59H,2,7-16,20-22H2,1H3,(H,47,48,50)(H,49,57,58)/t29-,31+,33?,39-/m0/s1
• InChIKey: GRMBXUQNCINCPN-BBNCXVEASA-N
• XLogP: 5.32
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 170952069) is N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is C[C@]1(O)CCCN(c2nc(Nc3ccc(S(=O)(=O)N[C@@H]4CCN(CC5CCN(c6ccc7c(c6)c(Cl)nn7C6CCC(=O)NC6=O)CC5)C[C@@H]4F)cc3F)ncc2C(F)(F)F)C1.

What is the InChIKey of N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is GRMBXUQNCINCPN-BBNCXVEASA-N. The full InChI is InChI=1S/C40H46ClF5N10O5S/c1-39(59)12-2-13-55(22-39)36-27(40(44,45)46)19-47-38(50-36)48-30-5-4-25(18-28(30)42)62(60,61)52-31-11-14-53(21-29(31)43)20-23-9-15-54(16-10-23)24-3-6-32-26(17-24)35(41)51-56(32)33-7-8-34(57)49-37(33)58/h3-6,17-19,23,29,31,33,52,59H,2,7-16,20-22H2,1H3,(H,47,48,50)(H,49,57,58)/t29-,31+,33?,39-/m0/s1.

What are the key properties of N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 909.38 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[[1-[3-chloro-1-(2,6-dioxopiperidin-3-yl)indazol-5-yl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]-3-fluoro-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 170952069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).