N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid

C30H33ClN6O4 — CID 156502606

About N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid

N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid (PubChem CID 156502606) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid
• PubChem CID: 156502606
• Molecular Formula: C30H33ClN6O4
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid
• SMILES: CCOc1ncccc1-c1ccc(C2(NC(=O)C3CN(C)C3)CCN(c3ccc(Cl)cc3C#N)CC2)cn1.O=CO
• InChI: InChI=1S/C29H31ClN6O2.CH2O2/c1-3-38-28-24(5-4-12-32-28)25-8-6-22(17-33-25)29(34-27(37)21-18-35(2)19-21)10-13-36(14-11-29)26-9-7-23(30)15-20(26)16-31;2-1-3/h4-9,12,15,17,21H,3,10-11,13-14,18-19H2,1-2H3,(H,34,37);1H,(H,2,3)
• InChIKey: OBCGUMBAMXWRCR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 131.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid?

The IUPAC name of N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid (CID 156502606) is N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid.

What is the SMILES notation for N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid?

The canonical SMILES for N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid is CCOc1ncccc1-c1ccc(C2(NC(=O)C3CN(C)C3)CCN(c3ccc(Cl)cc3C#N)CC2)cn1.O=CO.

What is the InChIKey of N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid?

The InChIKey is OBCGUMBAMXWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2.CH2O2/c1-3-38-28-24(5-4-12-32-28)25-8-6-22(17-33-25)29(34-27(37)21-18-35(2)19-21)10-13-36(14-11-29)26-9-7-23(30)15-20(26)16-31;2-1-3/h4-9,12,15,17,21H,3,10-11,13-14,18-19H2,1-2H3,(H,34,37);1H,(H,2,3).

What are the key properties of N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid?

N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid has a molecular weight of 577.09 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chloro-2-cyanophenyl)-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-1-methylazetidine-3-carboxamide;formic acid is sourced from PubChem (CID 156502606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).