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

C32H31F5N6O5S — CID 89465387

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

N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465387) has the molecular formula C32H31F5N6O5S and a molecular weight of 706.69 g/mol. Its IUPAC name is N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 89465387
• Molecular Formula: C32H31F5N6O5S
• Molecular Weight: 706.69 g/mol
• Exact Mass: 706.20
• IUPAC Name: N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)ccc5F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C32H31F5N6O5S/c1-42-12-8-18(9-13-42)19-2-4-22(25(16-19)43(31(45)32(35,36)37)21-10-14-48-15-11-21)30(44)39-29-28-24(40-41-29)6-7-27(38-28)49(46,47)26-17-20(33)3-5-23(26)34/h2-7,16-18,21H,8-15H2,1H3,(H2,39,40,41,44)
• InChIKey: WTZLOZKBJDINAN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465387) is N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

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

The canonical SMILES for N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)ccc5F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

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

The InChIKey is WTZLOZKBJDINAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N6O5S/c1-42-12-8-18(9-13-42)19-2-4-22(25(16-19)43(31(45)32(35,36)37)21-10-14-48-15-11-21)30(44)39-29-28-24(40-41-29)6-7-27(38-28)49(46,47)26-17-20(33)3-5-23(26)34/h2-7,16-18,21H,8-15H2,1H3,(H2,39,40,41,44).

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

N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 706.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).