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

C31H30F5N7O3S — CID 86680569

About N-[5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 86680569) has the molecular formula C31H30F5N7O3S and a molecular weight of 675.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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: 86680569
• Molecular Formula: C31H30F5N7O3S
• Molecular Weight: 675.68 g/mol
• Exact Mass: 675.21
• IUPAC Name: N-[5-(3,5-difluorophenyl)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(Sc5cc(F)cc(F)c5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H30F5N7O3S/c1-41-6-8-42(9-7-41)21-2-3-24(26(15-21)43(30(45)31(34,35)36)20-4-10-46-11-5-20)29(44)38-28-25-16-23(17-37-27(25)39-40-28)47-22-13-18(32)12-19(33)14-22/h2-3,12-17,20H,4-11H2,1H3,(H2,37,38,39,40,44)
• InChIKey: ZGGJRARKGWGFIA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 86680569) is N-[5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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(Sc5cc(F)cc(F)c5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-(3,5-difluorophenyl)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 ZGGJRARKGWGFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N7O3S/c1-41-6-8-42(9-7-41)21-2-3-24(26(15-21)43(30(45)31(34,35)36)20-4-10-46-11-5-20)29(44)38-28-25-16-23(17-37-27(25)39-40-28)47-22-13-18(32)12-19(33)14-22/h2-3,12-17,20H,4-11H2,1H3,(H2,37,38,39,40,44).

What are the key properties of N-[5-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 675.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)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 86680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).