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

C30H39F3N4O3 — CID 118282375

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

tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 118282375) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 118282375
• Molecular Formula: C30H39F3N4O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.30
• IUPAC Name: tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H39F3N4O3/c1-19(2)26-25-23(18-37(26)17-21-6-8-24(9-7-21)30(31,32)33)14-22(16-34-25)27(38)35-15-20-10-12-36(13-11-20)28(39)40-29(3,4)5/h6-9,14,16,19-20,26H,10-13,15,17-18H2,1-5H3,(H,35,38)/t26-/m0/s1
• InChIKey: OGTPMIURNPOXMJ-SANMLTNESA-N
• XLogP: 6.19
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 118282375) is tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)[C@H]1c2ncc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is OGTPMIURNPOXMJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-19(2)26-25-23(18-37(26)17-21-6-8-24(9-7-21)30(31,32)33)14-22(16-34-25)27(38)35-15-20-10-12-36(13-11-20)28(39)40-29(3,4)5/h6-9,14,16,19-20,26H,10-13,15,17-18H2,1-5H3,(H,35,38)/t26-/m0/s1.

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

tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118282375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).