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

C26H31F3N4O3 — CID 118282388

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

methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 118282388) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118282388
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1
• InChI: InChI=1S/C26H31F3N4O3/c1-16(2)23-22-20(15-33(23)13-17-4-6-21(7-5-17)26(27,28)29)10-19(12-30-22)24(34)31-11-18-8-9-32(14-18)25(35)36-3/h4-7,10,12,16,18,23H,8-9,11,13-15H2,1-3H3,(H,31,34)/t18?,23-/m0/s1
• InChIKey: DNKKUHJUGWFXRC-IMMUGOHXSA-N
• XLogP: 4.63
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 118282388) is methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)C1.

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

The InChIKey is DNKKUHJUGWFXRC-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-16(2)23-22-20(15-33(23)13-17-4-6-21(7-5-17)26(27,28)29)10-19(12-30-22)24(34)31-11-18-8-9-32(14-18)25(35)36-3/h4-7,10,12,16,18,23H,8-9,11,13-15H2,1-3H3,(H,31,34)/t18?,23-/m0/s1.

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

methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118282388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).