4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride

C28H30Cl2F3N9O4 — CID 155098594

About 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride

4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 155098594) has the molecular formula C28H30Cl2F3N9O4 and a molecular weight of 684.51 g/mol. Its IUPAC name is 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 155098594
• Molecular Formula: C28H30Cl2F3N9O4
• Molecular Weight: 684.51 g/mol
• Exact Mass: 683.17
• IUPAC Name: 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
• SMILES: C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NCC5(O)CNC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.Cl
• InChI: InChI=1S/C28H29ClF3N9O4.ClH/c1-3-6-41-13-19(22(37-41)28(30,31)32)21-12-34-23(38(21)2)24(42)36-17-4-5-18(20(29)11-17)25(43)39-7-9-40(10-8-39)26(44)35-16-27(45)14-33-15-27;/h1,4-5,11-13,33,45H,6-10,14-16H2,2H3,(H,35,44)(H,36,42);1H
• InChIKey: CRBRRLCTCAVLRP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 149.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride (CID 155098594) is 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NCC5(O)CNC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.Cl.

What is the InChIKey of 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is CRBRRLCTCAVLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N9O4.ClH/c1-3-6-41-13-19(22(37-41)28(30,31)32)21-12-34-23(38(21)2)24(42)36-17-4-5-18(20(29)11-17)25(43)39-7-9-40(10-8-39)26(44)35-16-27(45)14-33-15-27;/h1,4-5,11-13,33,45H,6-10,14-16H2,2H3,(H,35,44)(H,36,42);1H.

What are the key properties of 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride?

4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 684.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 155098594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).