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

C30H30ClFN4O5 — CID 56941669

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

4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 56941669) has the molecular formula C30H30ClFN4O5 and a molecular weight of 581.04 g/mol. Its IUPAC name is 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 56941669
• Molecular Formula: C30H30ClFN4O5
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.19
• IUPAC Name: 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ncccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C30H30ClFN4O5/c1-29(2,3)14-21-30(17-8-6-12-33-25(17)36-28(30)40)22(16-7-5-9-18(31)23(16)32)24(35-21)26(37)34-19-11-10-15(27(38)39)13-20(19)41-4/h5-13,21-22,24,35H,14H2,1-4H3,(H,34,37)(H,38,39)(H,33,36,40)/t21-,22-,24+,30+/m0/s1
• InChIKey: QLORRPOWHCOBMY-CMWYWCLMSA-N
• XLogP: 4.97
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 56941669) is 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ncccc32)[C@H]1c1cccc(Cl)c1F.

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

The InChIKey is QLORRPOWHCOBMY-CMWYWCLMSA-N. The full InChI is InChI=1S/C30H30ClFN4O5/c1-29(2,3)14-21-30(17-8-6-12-33-25(17)36-28(30)40)22(16-7-5-9-18(31)23(16)32)24(35-21)26(37)34-19-11-10-15(27(38)39)13-20(19)41-4/h5-13,21-22,24,35H,14H2,1-4H3,(H,34,37)(H,38,39)(H,33,36,40)/t21-,22-,24+,30+/m0/s1.

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

4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 581.04 g/mol, XLogP of 4.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 56941669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).