tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate

C36H36F3N5O6 — CID 170963283

About tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 170963283) has the molecular formula C36H36F3N5O6 and a molecular weight of 691.71 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
• PubChem CID: 170963283
• Molecular Formula: C36H36F3N5O6
• Molecular Weight: 691.71 g/mol
• Exact Mass: 691.26
• IUPAC Name: tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
• SMILES: COC[C@@]1(F)C[C@@H](C(=O)NCc2cc3cnccc3n2C(=O)OC(C)(C)C)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
• InChI: InChI=1S/C36H36F3N5O6/c1-34(2,3)50-33(48)44-23(13-22-16-40-12-11-28(22)44)17-41-32(47)29-15-35(37,20-49-4)19-43(29)30(45)18-42-31(46)21-9-10-27-25(14-21)24-7-5-6-8-26(24)36(27,38)39/h5-14,16,29H,15,17-20H2,1-4H3,(H,41,47)(H,42,46)/t29-,35+/m0/s1
• InChIKey: HNYOFJUHGJTWET-WHMAPKLYSA-N
• XLogP: 4.94
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 170963283) is tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate is COC[C@@]1(F)C[C@@H](C(=O)NCc2cc3cnccc3n2C(=O)OC(C)(C)C)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1.

What is the InChIKey of tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?

The InChIKey is HNYOFJUHGJTWET-WHMAPKLYSA-N. The full InChI is InChI=1S/C36H36F3N5O6/c1-34(2,3)50-33(48)44-23(13-22-16-40-12-11-28(22)44)17-41-32(47)29-15-35(37,20-49-4)19-43(29)30(45)18-42-31(46)21-9-10-27-25(14-21)24-7-5-6-8-26(24)36(27,38)39/h5-14,16,29H,15,17-20H2,1-4H3,(H,41,47)(H,42,46)/t29-,35+/m0/s1.

What are the key properties of tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?

tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 691.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carbonyl]amino]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 170963283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).