benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C35H36FN5O6 — CID 178035304

About benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 178035304) has the molecular formula C35H36FN5O6 and a molecular weight of 641.70 g/mol. Its IUPAC name is benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 178035304
• Molecular Formula: C35H36FN5O6
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.26
• IUPAC Name: benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2CCN(C(=O)OCc3ccccc3)C2)[nH]c2c1C(=O)NCC2CCC=O
• InChI: InChI=1S/C35H36FN5O6/c1-45-33-26(36)10-5-11-27(33)39-32-29-30(24(9-6-16-42)17-38-34(29)43)40-31(32)25-12-14-37-18-28(25)46-21-23-13-15-41(19-23)35(44)47-20-22-7-3-2-4-8-22/h2-5,7-8,10-12,14,16,18,23-24,39-40H,6,9,13,15,17,19-21H2,1H3,(H,38,43)/t23-,24?/m1/s1
• InChIKey: FTWZJSULRLLUCN-MIHMCVIASA-N
• XLogP: 5.81
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 178035304) is benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is COc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2CCN(C(=O)OCc3ccccc3)C2)[nH]c2c1C(=O)NCC2CCC=O.

What is the InChIKey of benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is FTWZJSULRLLUCN-MIHMCVIASA-N. The full InChI is InChI=1S/C35H36FN5O6/c1-45-33-26(36)10-5-11-27(33)39-32-29-30(24(9-6-16-42)17-38-34(29)43)40-31(32)25-12-14-37-18-28(25)46-21-23-13-15-41(19-23)35(44)47-20-22-7-3-2-4-8-22/h2-5,7-8,10-12,14,16,18,23-24,39-40H,6,9,13,15,17,19-21H2,1H3,(H,38,43)/t23-,24?/m1/s1.

What are the key properties of benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?

benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-7-(3-oxopropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178035304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).