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-methoxybenzoic acid

C30H30ClFN4O5 — CID 56941521

IUPAC4-[[(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-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ccncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H30ClFN4O5/c1-29(2,3)13-22-30(17-14-33-11-10-19(17)35-28(30)40)23(16-6-5-7-18(31)24(16)32)25(36-22)26(37)34-20-9-8-15(27(38)39)12-21(20)41-4/h5-12,14,22-23,25,36H,13H2,1-4H3,(H,34,37)(H,35,40)(H,38,39)/t22-,23-,25+,30+/m0/s1
InChIKeyITTQHYXUPNVUBV-AMKZZFPWSA-N
MW581.04 g/mol
LogP4.97
Rot. Bonds6

About 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-methoxybenzoic acid

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-methoxybenzoic acid (PubChem CID 56941521) 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[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(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-methoxybenzoic acid
PubChem CID56941521
Molecular FormulaC30H30ClFN4O5
Molecular Weight581.04 g/mol
Exact Mass580.19
IUPAC Name4-[[(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-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ccncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H30ClFN4O5/c1-29(2,3)13-22-30(17-14-33-11-10-19(17)35-28(30)40)23(16-6-5-7-18(31)24(16)32)25(36-22)26(37)34-20-9-8-15(27(38)39)12-21(20)41-4/h5-12,14,22-23,25,36H,13H2,1-4H3,(H,34,37)(H,35,40)(H,38,39)/t22-,23-,25+,30+/m0/s1
InChIKeyITTQHYXUPNVUBV-AMKZZFPWSA-N
XLogP4.97
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.04
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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[3,2-c]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[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 56941521) is 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-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[3,2-c]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[3,2-c]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)Nc3ccncc32)[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[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is ITTQHYXUPNVUBV-AMKZZFPWSA-N. The full InChI is InChI=1S/C30H30ClFN4O5/c1-29(2,3)13-22-30(17-14-33-11-10-19(17)35-28(30)40)23(16-6-5-7-18(31)24(16)32)25(36-22)26(37)34-20-9-8-15(27(38)39)12-21(20)41-4/h5-12,14,22-23,25,36H,13H2,1-4H3,(H,34,37)(H,35,40)(H,38,39)/t22-,23-,25+,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[3,2-c]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[3,2-c]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[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 56941521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).