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

C33H33F5N6O4 — CID 89465772

About N-[5-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-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 89465772) has the molecular formula C33H33F5N6O4 and a molecular weight of 672.66 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-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: 89465772
• Molecular Formula: C33H33F5N6O4
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.25
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methoxy]-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(OCc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C33H33F5N6O4/c1-43-10-6-20(7-11-43)21-2-3-25(27(16-21)44(32(46)33(36,37)38)24-8-12-47-13-9-24)31(45)40-30-29-26(41-42-30)4-5-28(39-29)48-18-19-14-22(34)17-23(35)15-19/h2-5,14-17,20,24H,6-13,18H2,1H3,(H2,40,41,42,45)
• InChIKey: LBHSNJPBPGYXOA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465772) is N-[5-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-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(OCc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methoxy]-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 LBHSNJPBPGYXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N6O4/c1-43-10-6-20(7-11-43)21-2-3-25(27(16-21)44(32(46)33(36,37)38)24-8-12-47-13-9-24)31(45)40-30-29-26(41-42-30)4-5-28(39-29)48-18-19-14-22(34)17-23(35)15-19/h2-5,14-17,20,24H,6-13,18H2,1H3,(H2,40,41,42,45).

What are the key properties of N-[5-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-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 672.66 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methoxy]-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 89465772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).