3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane

C56H63BBrF2N7O7 — CID 161085942

About 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane

3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane (PubChem CID 161085942) has the molecular formula C56H63BBrF2N7O7 and a molecular weight of 1074.87 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane.

Molecular Properties

• Compound Name: 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane
• PubChem CID: 161085942
• Molecular Formula: C56H63BBrF2N7O7
• Molecular Weight: 1074.87 g/mol
• Exact Mass: 1073.40
• IUPAC Name: 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane
• SMILES: C.CCNC(=O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCNC(=O)NCc1ccc(OCc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1.COc1ccc(CBr)c(F)c1-c1cccc(C#N)c1
• InChI: InChI=1S/C24H23FN4O3.C16H25BN2O3.C15H11BrFNO.CH4/c1-3-27-24(30)29-13-19-8-9-20(14-28-19)32-15-18-7-10-21(31-2)22(23(18)25)17-6-4-5-16(11-17)12-26;1-6-18-14(20)10-9-13-8-7-12(11-19-13)17-21-15(2,3)16(4,5)22-17;1-19-13-6-5-12(8-16)15(17)14(13)11-4-2-3-10(7-11)9-18;/h4-11,14H,3,13,15H2,1-2H3,(H2,27,29,30);7-8,11H,6,9-10H2,1-5H3,(H,18,20);2-7H,8H2,1H3;1H4
• InChIKey: UGMXFZLUDVSJHL-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 189.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.87
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane?

The IUPAC name of 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane (CID 161085942) is 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane.

What is the SMILES notation for 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane?

The canonical SMILES for 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane is C.CCNC(=O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCNC(=O)NCc1ccc(OCc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1.COc1ccc(CBr)c(F)c1-c1cccc(C#N)c1.

What is the InChIKey of 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane?

The InChIKey is UGMXFZLUDVSJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3.C16H25BN2O3.C15H11BrFNO.CH4/c1-3-27-24(30)29-13-19-8-9-20(14-28-19)32-15-18-7-10-21(31-2)22(23(18)25)17-6-4-5-16(11-17)12-26;1-6-18-14(20)10-9-13-8-7-12(11-19-13)17-21-15(2,3)16(4,5)22-17;1-19-13-6-5-12(8-16)15(17)14(13)11-4-2-3-10(7-11)9-18;/h4-11,14H,3,13,15H2,1-2H3,(H2,27,29,30);7-8,11H,6,9-10H2,1-5H3,(H,18,20);2-7H,8H2,1H3;1H4.

What are the key properties of 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane?

3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane has a molecular weight of 1074.87 g/mol, XLogP of 10.52, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane is sourced from PubChem (CID 161085942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).