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

C31H30Cl2F3N7O5S — CID 89465545

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

N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465545) has the molecular formula C31H30Cl2F3N7O5S and a molecular weight of 740.59 g/mol. Its IUPAC name is N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-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-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 89465545
• Molecular Formula: C31H30Cl2F3N7O5S
• Molecular Weight: 740.59 g/mol
• Exact Mass: 739.14
• IUPAC Name: N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(Cl)ccc5Cl)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H30Cl2F3N7O5S/c1-41-10-12-42(13-11-41)20-3-4-21(24(17-20)43(30(45)31(34,35)36)19-8-14-48-15-9-19)29(44)38-28-27-23(39-40-28)6-7-26(37-27)49(46,47)25-16-18(32)2-5-22(25)33/h2-7,16-17,19H,8-15H2,1H3,(H2,38,39,40,44)
• InChIKey: UZXPNKNWEIXOEF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-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-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465545) is N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-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-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-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-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(Cl)ccc5Cl)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

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

The InChIKey is UZXPNKNWEIXOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F3N7O5S/c1-41-10-12-42(13-11-41)20-3-4-21(24(17-20)43(30(45)31(34,35)36)19-8-14-48-15-9-19)29(44)38-28-27-23(39-40-28)6-7-26(37-27)49(46,47)25-16-18(32)2-5-22(25)33/h2-7,16-17,19H,8-15H2,1H3,(H2,38,39,40,44).

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

N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 740.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).