N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide

C26H27ClF3N9O3 — CID 155098537

About N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide

N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide (PubChem CID 155098537) has the molecular formula C26H27ClF3N9O3 and a molecular weight of 606.01 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
• PubChem CID: 155098537
• Molecular Formula: C26H27ClF3N9O3
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.19
• IUPAC Name: N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
• SMILES: C=Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NC5CNC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C26H27ClF3N9O3/c1-3-39-14-18(21(35-39)26(28,29)30)20-13-32-22(36(20)2)23(40)33-15-4-5-17(19(27)10-15)24(41)37-6-8-38(9-7-37)25(42)34-16-11-31-12-16/h3-5,10,13-14,16,31H,1,6-9,11-12H2,2H3,(H,33,40)(H,34,42)
• InChIKey: ORJCDLNAIZBBSC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 129.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide?

The IUPAC name of N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide (CID 155098537) is N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide?

The canonical SMILES for N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide is C=Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NC5CNC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide?

The InChIKey is ORJCDLNAIZBBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N9O3/c1-3-39-14-18(21(35-39)26(28,29)30)20-13-32-22(36(20)2)23(40)33-15-4-5-17(19(27)10-15)24(41)37-6-8-38(9-7-37)25(42)34-16-11-31-12-16/h3-5,10,13-14,16,31H,1,6-9,11-12H2,2H3,(H,33,40)(H,34,42).

What are the key properties of N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide?

N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide has a molecular weight of 606.01 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 155098537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).