N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C25H30ClF3N6O3 — CID 68536477

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68536477) has the molecular formula C25H30ClF3N6O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68536477
• Molecular Formula: C25H30ClF3N6O3
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.20
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CCN(Cc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29ClN6O.C2HF3O2/c1-4-29(16(2)3)15-17-9-11-18(12-10-17)23(31)28-30(19-7-5-6-8-19)22-20(24)14-26-21(13-25)27-22;3-2(4,5)1(6)7/h9-12,14,16,19H,4-8,15H2,1-3H3,(H,28,31);(H,6,7)
• InChIKey: PRCIESKIUWIWEW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68536477) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CCN(Cc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is PRCIESKIUWIWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O.C2HF3O2/c1-4-29(16(2)3)15-17-9-11-18(12-10-17)23(31)28-30(19-7-5-6-8-19)22-20(24)14-26-21(13-25)27-22;3-2(4,5)1(6)7/h9-12,14,16,19H,4-8,15H2,1-3H3,(H,28,31);(H,6,7).

What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 555.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68536477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).