tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate

C29H37F3N4O3 — CID 123922216

About tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate (PubChem CID 123922216) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate
• PubChem CID: 123922216
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate
• SMILES: CC(C)C1c2ncc(C(=O)NCCC3CN(C(=O)OC(C)(C)C)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H37F3N4O3/c1-18(2)25-24-22(17-35(25)14-19-6-8-23(9-7-19)29(30,31)32)12-21(13-34-24)26(37)33-11-10-20-15-36(16-20)27(38)39-28(3,4)5/h6-9,12-13,18,20,25H,10-11,14-17H2,1-5H3,(H,33,37)
• InChIKey: RUBAMPFMEWYLMC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate (CID 123922216) is tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate is CC(C)C1c2ncc(C(=O)NCCC3CN(C(=O)OC(C)(C)C)C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate?

The InChIKey is RUBAMPFMEWYLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-18(2)25-24-22(17-35(25)14-19-6-8-23(9-7-19)29(30,31)32)12-21(13-34-24)26(37)33-11-10-20-15-36(16-20)27(38)39-28(3,4)5/h6-9,12-13,18,20,25H,10-11,14-17H2,1-5H3,(H,33,37).

What are the key properties of tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate?

tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 123922216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).