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

C33H32ClF6N7O4 — CID 89465860

About N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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 89465860) has the molecular formula C33H32ClF6N7O4 and a molecular weight of 740.11 g/mol. Its IUPAC name is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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: 89465860
• Molecular Formula: C33H32ClF6N7O4
• Molecular Weight: 740.11 g/mol
• Exact Mass: 739.21
• IUPAC Name: N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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(OCc5cc(Cl)ccc5C(F)(F)F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C33H32ClF6N7O4/c1-45-10-12-46(13-11-45)22-3-4-23(26(17-22)47(31(49)33(38,39)40)21-8-14-50-15-9-21)30(48)42-29-28-25(43-44-29)6-7-27(41-28)51-18-19-16-20(34)2-5-24(19)32(35,36)37/h2-7,16-17,21H,8-15,18H2,1H3,(H2,42,43,44,48)
• InChIKey: ODYLAOGVNZFBJM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.11
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465860) is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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(OCc5cc(Cl)ccc5C(F)(F)F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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 ODYLAOGVNZFBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF6N7O4/c1-45-10-12-46(13-11-45)22-3-4-23(26(17-22)47(31(49)33(38,39)40)21-8-14-50-15-9-21)30(48)42-29-28-25(43-44-29)6-7-27(41-28)51-18-19-16-20(34)2-5-24(19)32(35,36)37/h2-7,16-17,21H,8-15,18H2,1H3,(H2,42,43,44,48).

What are the key properties of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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 740.11 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-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 89465860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).