[3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

C32H36N8O3 — CID 142326107

About [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

[3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142326107) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 142326107
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(-c5ccc(CNCC6CNC6)cc5)c4)C3)c2)cn1
• InChI: InChI=1S/C32H36N8O3/c1-39-19-26(18-37-39)25-12-29(30(33)36-17-25)31(41)38-27-9-10-40(20-27)32(42)43-28-4-2-3-24(11-28)23-7-5-21(6-8-23)13-34-14-22-15-35-16-22/h2-8,11-12,17-19,22,27,34-35H,9-10,13-16,20H2,1H3,(H2,33,36)(H,38,41)/t27-/m1/s1
• InChIKey: JFPYKNINPPWNPY-HHHXNRCGSA-N
• XLogP: 3.04
• TPSA: 139.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 142326107) is [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(-c5ccc(CNCC6CNC6)cc5)c4)C3)c2)cn1.

What is the InChIKey of [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is JFPYKNINPPWNPY-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-39-19-26(18-37-39)25-12-29(30(33)36-17-25)31(41)38-27-9-10-40(20-27)32(42)43-28-4-2-3-24(11-28)23-7-5-21(6-8-23)13-34-14-22-15-35-16-22/h2-8,11-12,17-19,22,27,34-35H,9-10,13-16,20H2,1H3,(H2,33,36)(H,38,41)/t27-/m1/s1.

What are the key properties of [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

[3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142326107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).