3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C113H109BBr6Cl4F8N18O17 — CID 167628796

About 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167628796) has the molecular formula C113H109BBr6Cl4F8N18O17 and a molecular weight of 2775.26 g/mol. Its IUPAC name is 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167628796
• Molecular Formula: C113H109BBr6Cl4F8N18O17
• Molecular Weight: 2775.26 g/mol
• Exact Mass: 2766.20
• IUPAC Name: 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CC1(C)OC(=O)C(=CCc2ccc(F)c(Br)c2)C(=O)O1.COC=C1C(=O)OC(C)(C)OC1=O.Fc1cc2c(Cl)ccnc2cc1Br.NCCCO.Nc1cc(Cl)c2cc(F)c(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2cc(F)c(Br)cc2n1.Nc1cc(NCCCO)c2cc(F)c(-c3ccn[nH]3)cc2n1.Nc1ccc(F)c(Br)c1.O=c1cc[nH]c2cc(Br)c(F)cc12.[O-][n+]1ccc(Cl)c2cc(F)c(Br)cc21
• InChI: InChI=1S/C17H16ClFN4O.C15H16FN5O.C14H23BN2O3.C14H12BrFO4.C9H5BrClFN2.C9H4BrClFNO.C9H4BrClFN.C9H5BrFNO.C8H10O5.C6H5BrFN.C3H9NO/c18-12-9-16(20)22-14-8-11(13(19)7-10(12)14)15-4-5-21-23(15)17-3-1-2-6-24-17;16-11-6-10-13(18-3-1-5-22)8-15(17)20-14(10)7-9(11)12-2-4-19-21-12;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-14(2)19-12(17)9(13(18)20-14)5-3-8-4-6-11(16)10(15)7-8;10-5-2-8-4(1-7(5)12)6(11)3-9(13)14-8;10-6-4-9-5(3-8(6)12)7(11)1-2-13(9)14;10-6-4-9-5(3-8(6)12)7(11)1-2-13-9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-8(2)12-6(9)5(4-11-3)7(10)13-8;7-5-3-4(9)1-2-6(5)8;4-2-1-3-5/h4-5,7-9,17H,1-3,6H2,(H2,20,22);2,4,6-8,22H,1,3,5H2,(H,19,21)(H3,17,18,20);8-9,12H,5-7,10H2,1-4H3;4-7H,3H2,1-2H3;1-3H,(H2,13,14);1-4H;1-4H;1-4H,(H,12,13);4H,1-3H3;1-3H,9H2;5H,1-4H2
• InChIKey: NMMRFWCDMXGTEG-UHFFFAOYSA-N
• XLogP: 25.56
• TPSA: 509.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2775.26
LogP ≤ 5	25.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167628796) is 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CC1(C)OC(=O)C(=CCc2ccc(F)c(Br)c2)C(=O)O1.COC=C1C(=O)OC(C)(C)OC1=O.Fc1cc2c(Cl)ccnc2cc1Br.NCCCO.Nc1cc(Cl)c2cc(F)c(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(Cl)c2cc(F)c(Br)cc2n1.Nc1cc(NCCCO)c2cc(F)c(-c3ccn[nH]3)cc2n1.Nc1ccc(F)c(Br)c1.O=c1cc[nH]c2cc(Br)c(F)cc12.[O-][n+]1ccc(Cl)c2cc(F)c(Br)cc21.

What is the InChIKey of 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is NMMRFWCDMXGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O.C15H16FN5O.C14H23BN2O3.C14H12BrFO4.C9H5BrClFN2.C9H4BrClFNO.C9H4BrClFN.C9H5BrFNO.C8H10O5.C6H5BrFN.C3H9NO/c18-12-9-16(20)22-14-8-11(13(19)7-10(12)14)15-4-5-21-23(15)17-3-1-2-6-24-17;16-11-6-10-13(18-3-1-5-22)8-15(17)20-14(10)7-9(11)12-2-4-19-21-12;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-14(2)19-12(17)9(13(18)20-14)5-3-8-4-6-11(16)10(15)7-8;10-5-2-8-4(1-7(5)12)6(11)3-9(13)14-8;10-6-4-9-5(3-8(6)12)7(11)1-2-13(9)14;10-6-4-9-5(3-8(6)12)7(11)1-2-13-9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-8(2)12-6(9)5(4-11-3)7(10)13-8;7-5-3-4(9)1-2-6(5)8;4-2-1-3-5/h4-5,7-9,17H,1-3,6H2,(H2,20,22);2,4,6-8,22H,1,3,5H2,(H,19,21)(H3,17,18,20);8-9,12H,5-7,10H2,1-4H3;4-7H,3H2,1-2H3;1-3H,(H2,13,14);1-4H;1-4H;1-4H,(H,12,13);4H,1-3H3;1-3H,9H2;5H,1-4H2.

What are the key properties of 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 2775.26 g/mol, XLogP of 25.56, 14 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-6-fluoro-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;7-bromo-4-chloro-6-fluoro-1-oxidoquinolin-1-ium;7-bromo-4-chloro-6-fluoroquinolin-2-amine;7-bromo-4-chloro-6-fluoroquinoline;3-bromo-4-fluoroaniline;5-[2-(3-bromo-4-fluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-bromo-6-fluoro-1H-quinolin-4-one;4-chloro-6-fluoro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167628796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).