(3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C54H54ClF4N7O6 — CID 175758427

About (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175758427) has the molecular formula C54H54ClF4N7O6 and a molecular weight of 1008.51 g/mol. Its IUPAC name is (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175758427
• Molecular Formula: C54H54ClF4N7O6
• Molecular Weight: 1008.51 g/mol
• Exact Mass: 1007.38
• IUPAC Name: (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(C(=O)N3CCC[C@@H](CC#Cc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)C3)cc2O1
• InChI: InChI=1S/C54H54ClF4N7O6/c1-29-25-65(51(71)47-45(34-14-7-15-37(55)46(34)56)53(43(62-47)23-52(2,3)4)28-61-38-22-42(54(57,58)59)60-24-36(38)53)39-17-16-32(21-41(39)72-29)49(69)64-20-8-10-30(26-64)9-5-11-31-12-6-13-33-35(31)27-66(50(33)70)40-18-19-44(67)63-48(40)68/h6-7,12-17,21-22,24,29-30,40,43,45,47,61-62H,8-10,18-20,23,25-28H2,1-4H3,(H,63,67,68)/t29-,30+,40+,43-,45-,47+,53-/m0/s1
• InChIKey: SRXZMJHKPHRXRK-LFEDSPMKSA-N
• XLogP: 7.99
• TPSA: 153.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.51
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175758427) is (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(C(=O)N3CCC[C@@H](CC#Cc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)C3)cc2O1.

What is the InChIKey of (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SRXZMJHKPHRXRK-LFEDSPMKSA-N. The full InChI is InChI=1S/C54H54ClF4N7O6/c1-29-25-65(51(71)47-45(34-14-7-15-37(55)46(34)56)53(43(62-47)23-52(2,3)4)28-61-38-22-42(54(57,58)59)60-24-36(38)53)39-17-16-32(21-41(39)72-29)49(69)64-20-8-10-30(26-64)9-5-11-31-12-6-13-33-35(31)27-66(50(33)70)40-18-19-44(67)63-48(40)68/h6-7,12-17,21-22,24,29-30,40,43,45,47,61-62H,8-10,18-20,23,25-28H2,1-4H3,(H,63,67,68)/t29-,30+,40+,43-,45-,47+,53-/m0/s1.

What are the key properties of (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1008.51 g/mol, XLogP of 7.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[7-[3-[(3S)-1-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175758427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).