2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide

C34H43FN6O3 — CID 146361385

About 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide

2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361385) has the molecular formula C34H43FN6O3 and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
• PubChem CID: 146361385
• Molecular Formula: C34H43FN6O3
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.34
• IUPAC Name: 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3N3CCC3)C[C@H]2CC)c(C(=O)NCCN(C)C)c1
• InChI: InChI=1S/C34H43FN6O3/c1-5-26-23-40(34(43)28-12-11-25(35)22-31(28)39-16-8-17-39)19-20-41(26)30-13-10-24(27-9-7-14-37-33(27)44-6-2)21-29(30)32(42)36-15-18-38(3)4/h7,9-14,21-22,26H,5-6,8,15-20,23H2,1-4H3,(H,36,42)/t26-/m1/s1
• InChIKey: UJYCRQGIODGJBX-AREMUKBSSA-N
• XLogP: 4.53
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?

The IUPAC name of 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361385) is 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide.

What is the SMILES notation for 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?

The canonical SMILES for 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3N3CCC3)C[C@H]2CC)c(C(=O)NCCN(C)C)c1.

What is the InChIKey of 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?

The InChIKey is UJYCRQGIODGJBX-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43FN6O3/c1-5-26-23-40(34(43)28-12-11-25(35)22-31(28)39-16-8-17-39)19-20-41(26)30-13-10-24(27-9-7-14-37-33(27)44-6-2)21-29(30)32(42)36-15-18-38(3)4/h7,9-14,21-22,26H,5-6,8,15-20,23H2,1-4H3,(H,36,42)/t26-/m1/s1.

What are the key properties of 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide?

2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 602.76 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).