methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

C31H32ClFN4O5 — CID 56941520

About methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 56941520) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 g/mol. Its IUPAC name is methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 56941520
• Molecular Formula: C31H32ClFN4O5
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.20
• IUPAC Name: methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4ccncc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
• InChI: InChI=1S/C31H32ClFN4O5/c1-30(2,3)14-23-31(18-15-34-12-11-20(18)36-29(31)40)24(17-7-6-8-19(32)25(17)33)26(37-23)27(38)35-21-10-9-16(28(39)42-5)13-22(21)41-4/h6-13,15,23-24,26,37H,14H2,1-5H3,(H,35,38)(H,36,40)/t23-,24-,26+,31+/m0/s1
• InChIKey: MSTVGRFQOCDQET-ISKXDESKSA-N
• XLogP: 5.06
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 56941520) is methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4ccncc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1.

What is the InChIKey of methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is MSTVGRFQOCDQET-ISKXDESKSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-30(2,3)14-23-31(18-15-34-12-11-20(18)36-29(31)40)24(17-7-6-8-19(32)25(17)33)26(37-23)27(38)35-21-10-9-16(28(39)42-5)13-22(21)41-4/h6-13,15,23-24,26,37H,14H2,1-5H3,(H,35,38)(H,36,40)/t23-,24-,26+,31+/m0/s1.

What are the key properties of methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 595.07 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 56941520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).