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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[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
SMILESC#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
InChIInChI=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
InChIKeyCRBRRLCTCAVLRP-UHFFFAOYSA-N
MW684.51 g/mol
LogP2.06
Rot. Bonds7
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).
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Sources
- PubChem CID 155098594 — identifiers, structure, computed properties (public domain)
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