N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C32H33F3N8O4S — CID 89465761

About N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465761) has the molecular formula C32H33F3N8O4S and a molecular weight of 682.73 g/mol. Its IUPAC name is N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 89465761
• Molecular Formula: C32H33F3N8O4S
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.23
• IUPAC Name: N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5ccccc5C(N)=O)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C32H33F3N8O4S/c1-41-10-12-42(13-11-41)20-6-7-22(25(16-20)43(31(46)32(33,34)35)19-8-14-47-15-9-19)30(45)38-29-24-17-21(18-37-28(24)39-40-29)48-26-5-3-2-4-23(26)27(36)44/h2-7,16-19H,8-15H2,1H3,(H2,36,44)(H2,37,38,39,40,45)
• InChIKey: FBGAYHIUJBKBGK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 149.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465761) is N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5ccccc5C(N)=O)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is FBGAYHIUJBKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O4S/c1-41-10-12-42(13-11-41)20-6-7-22(25(16-20)43(31(46)32(33,34)35)19-8-14-47-15-9-19)30(45)38-29-24-17-21(18-37-28(24)39-40-29)48-26-5-3-2-4-23(26)27(36)44/h2-7,16-19H,8-15H2,1H3,(H2,36,44)(H2,37,38,39,40,45).

What are the key properties of N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 682.73 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).