2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide

C28H30F2N6O3S — CID 142797013

About 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide

2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide (PubChem CID 142797013) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide
• PubChem CID: 142797013
• Molecular Formula: C28H30F2N6O3S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide
• SMILES: CN(CCN1CCCCC1)c1ccc(C(N)=O)c(N)c1-c1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C28H30F2N6O3S/c1-35(11-12-36-9-3-2-4-10-36)24-8-6-21(28(32)37)26(31)25(24)27-22-16-19(5-7-23(22)33-34-27)40(38,39)20-14-17(29)13-18(30)15-20/h5-8,13-16H,2-4,9-12,31H2,1H3,(H2,32,37)(H,33,34)
• InChIKey: VDRBYPUFRALKGK-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 138.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide?

The IUPAC name of 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide (CID 142797013) is 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide.

What is the SMILES notation for 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide?

The canonical SMILES for 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide is CN(CCN1CCCCC1)c1ccc(C(N)=O)c(N)c1-c1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

What is the InChIKey of 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide?

The InChIKey is VDRBYPUFRALKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3S/c1-35(11-12-36-9-3-2-4-10-36)24-8-6-21(28(32)37)26(31)25(24)27-22-16-19(5-7-23(22)33-34-27)40(38,39)20-14-17(29)13-18(30)15-20/h5-8,13-16H,2-4,9-12,31H2,1H3,(H2,32,37)(H,33,34).

What are the key properties of 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide?

2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide has a molecular weight of 568.65 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide is sourced from PubChem (CID 142797013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).