1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C48H42BBrF12N10O4 — CID 157398263

About 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 157398263) has the molecular formula C48H42BBrF12N10O4 and a molecular weight of 1141.62 g/mol. Its IUPAC name is 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 157398263
• Molecular Formula: C48H42BBrF12N10O4
• Molecular Weight: 1141.62 g/mol
• Exact Mass: 1140.25
• IUPAC Name: 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cn1cc(-c2ccnc3c2C(NC(=O)Cc2ccc(C(F)(F)F)cc2)=CC3)c(C(F)(F)F)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2nccc(Br)c12
• InChI: InChI=1S/C22H16F6N4O.C15H10BrF3N4O.C11H16BF3N2O2/c1-32-11-15(20(31-32)22(26,27)28)14-8-9-29-16-6-7-17(19(14)16)30-18(33)10-12-2-4-13(5-3-12)21(23,24)25;16-10-5-6-20-13-12(10)11(7-21-13)23-14(24)22-9-3-1-8(2-4-9)15(17,18)19;1-9(2)10(3,4)19-12(18-9)7-6-17(5)16-8(7)11(13,14)15/h2-5,7-9,11H,6,10H2,1H3,(H,30,33);1-7H,(H,20,21)(H2,22,23,24);6H,1-5H3
• InChIKey: BMVKVCFNAABDRO-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 165.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.62
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 157398263) is 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cn1cc(-c2ccnc3c2C(NC(=O)Cc2ccc(C(F)(F)F)cc2)=CC3)c(C(F)(F)F)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2nccc(Br)c12.

What is the InChIKey of 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BMVKVCFNAABDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O.C15H10BrF3N4O.C11H16BF3N2O2/c1-32-11-15(20(31-32)22(26,27)28)14-8-9-29-16-6-7-17(19(14)16)30-18(33)10-12-2-4-13(5-3-12)21(23,24)25;16-10-5-6-20-13-12(10)11(7-21-13)23-14(24)22-9-3-1-8(2-4-9)15(17,18)19;1-9(2)10(3,4)19-12(18-9)7-6-17(5)16-8(7)11(13,14)15/h2-5,7-9,11H,6,10H2,1H3,(H,30,33);1-7H,(H,20,21)(H2,22,23,24);6H,1-5H3.

What are the key properties of 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1141.62 g/mol, XLogP of 11.50, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 157398263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).