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

C25H31FN4O3 — CID 144897859

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

methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 144897859) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
• PubChem CID: 144897859
• Molecular Formula: C25H31FN4O3
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.24
• IUPAC Name: methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(CF)cc2)[C@H]3C(C)C)C1
• InChI: InChI=1S/C25H31FN4O3/c1-16(2)23-22-21(15-29(23)12-18-6-4-17(9-26)5-7-18)8-20(11-27-22)24(31)28-10-19-13-30(14-19)25(32)33-3/h4-8,11,16,19,23H,9-10,12-15H2,1-3H3,(H,28,31)/t23-/m0/s1
• InChIKey: QSLBLBXYWKLLNC-QHCPKHFHSA-N
• XLogP: 3.69
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (CID 144897859) is methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.

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

The canonical SMILES for methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is COC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(CF)cc2)[C@H]3C(C)C)C1.

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

The InChIKey is QSLBLBXYWKLLNC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-16(2)23-22-21(15-29(23)12-18-6-4-17(9-26)5-7-18)8-20(11-27-22)24(31)28-10-19-13-30(14-19)25(32)33-3/h4-8,11,16,19,23H,9-10,12-15H2,1-3H3,(H,28,31)/t23-/m0/s1.

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

methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 144897859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).