N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C29H35BrF3N7O4 — CID 68535786

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68535786) has the molecular formula C29H35BrF3N7O4 and a molecular weight of 682.54 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68535786
• Molecular Formula: C29H35BrF3N7O4
• Molecular Weight: 682.54 g/mol
• Exact Mass: 681.19
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ncc(Br)c(N(NC(=O)c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)C2CCCC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34BrN7O2.C2HF3O2/c28-24-18-30-25(17-29)31-26(24)35(23-3-1-2-4-23)32-27(36)21-7-5-20(6-8-21)19-33-11-9-22(10-12-33)34-13-15-37-16-14-34;3-2(4,5)1(6)7/h5-8,18,22-23H,1-4,9-16,19H2,(H,32,36);(H,6,7)
• InChIKey: ZWPWILJBIYNXQR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 134.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68535786) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid is N#Cc1ncc(Br)c(N(NC(=O)c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)C2CCCC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is ZWPWILJBIYNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN7O2.C2HF3O2/c28-24-18-30-25(17-29)31-26(24)35(23-3-1-2-4-23)32-27(36)21-7-5-20(6-8-21)19-33-11-9-22(10-12-33)34-13-15-37-16-14-34;3-2(4,5)1(6)7/h5-8,18,22-23H,1-4,9-16,19H2,(H,32,36);(H,6,7).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 682.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68535786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).