4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C27H32F2N6O — CID 139801670

About 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801670) has the molecular formula C27H32F2N6O and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
• PubChem CID: 139801670
• Molecular Formula: C27H32F2N6O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.26
• IUPAC Name: 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
• SMILES: Cn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3F)CC1)C(=O)c1ccc(N)cc1)CCCC2
• InChI: InChI=1S/C27H32F2N6O/c1-32-26(22-4-2-3-5-24(22)31-32)35(27(36)19-6-9-21(30)10-7-19)17-14-33-12-15-34(16-13-33)25-11-8-20(28)18-23(25)29/h6-11,18H,2-5,12-17,30H2,1H3
• InChIKey: PCFBBOAWOSXEMA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 70.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

The IUPAC name of 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801670) is 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

What is the SMILES notation for 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

The canonical SMILES for 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is Cn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3F)CC1)C(=O)c1ccc(N)cc1)CCCC2.

What is the InChIKey of 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

The InChIKey is PCFBBOAWOSXEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O/c1-32-26(22-4-2-3-5-24(22)31-32)35(27(36)19-6-9-21(30)10-7-19)17-14-33-12-15-34(16-13-33)25-11-8-20(28)18-23(25)29/h6-11,18H,2-5,12-17,30H2,1H3.

What are the key properties of 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 494.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).