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

C32H31F6N7O3S — CID 89465479

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

4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (PubChem CID 89465479) has the molecular formula C32H31F6N7O3S and a molecular weight of 707.70 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
• PubChem CID: 89465479
• Molecular Formula: C32H31F6N7O3S
• Molecular Weight: 707.70 g/mol
• Exact Mass: 707.21
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5ccccc5C(F)(F)F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C32H31F6N7O3S/c1-43-12-14-44(15-13-43)20-6-7-21(24(18-20)45(30(47)32(36,37)38)19-10-16-48-17-11-19)29(46)40-28-27-23(41-42-28)8-9-26(39-27)49-25-5-3-2-4-22(25)31(33,34)35/h2-9,18-19H,10-17H2,1H3,(H2,40,41,42,46)
• InChIKey: NIMXSZRBOWYODO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 106.69 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	707.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (CID 89465479) is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.

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

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5ccccc5C(F)(F)F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

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

The InChIKey is NIMXSZRBOWYODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6N7O3S/c1-43-12-14-44(15-13-43)20-6-7-21(24(18-20)45(30(47)32(36,37)38)19-10-16-48-17-11-19)29(46)40-28-27-23(41-42-28)8-9-26(39-27)49-25-5-3-2-4-22(25)31(33,34)35/h2-9,18-19H,10-17H2,1H3,(H2,40,41,42,46).

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

4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide has a molecular weight of 707.70 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 89465479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).