N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide

C31H34ClF3N6O3 — CID 146361287

About N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide

N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 146361287) has the molecular formula C31H34ClF3N6O3 and a molecular weight of 631.10 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
• PubChem CID: 146361287
• Molecular Formula: C31H34ClF3N6O3
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.23
• IUPAC Name: N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCC2CNC2)n1
• InChI: InChI=1S/C31H34ClF3N6O3/c1-3-21-18-40(30(43)22-8-7-20(32)14-24(22)31(33,34)35)12-13-41(21)26-10-9-25(23-6-5-11-37-29(23)44-4-2)39-27(26)28(42)38-17-19-15-36-16-19/h5-11,14,19,21,36H,3-4,12-13,15-18H2,1-2H3,(H,38,42)/t21-/m1/s1
• InChIKey: LWZFFTMZZYJMCP-OAQYLSRUSA-N
• XLogP: 4.90
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

The IUPAC name of N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (CID 146361287) is N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.

What is the SMILES notation for N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

The canonical SMILES for N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCC2CNC2)n1.

What is the InChIKey of N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

The InChIKey is LWZFFTMZZYJMCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34ClF3N6O3/c1-3-21-18-40(30(43)22-8-7-20(32)14-24(22)31(33,34)35)12-13-41(21)26-10-9-25(23-6-5-11-37-29(23)44-4-2)39-27(26)28(42)38-17-19-15-36-16-19/h5-11,14,19,21,36H,3-4,12-13,15-18H2,1-2H3,(H,38,42)/t21-/m1/s1.

What are the key properties of N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 631.10 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 146361287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).