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

C32H31F5N6O3S — CID 89465475

About N-[5-(3,5-difluorophenyl)sulfanyl-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)sulfanyl-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 89465475) has the molecular formula C32H31F5N6O3S and a molecular weight of 674.70 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfanyl-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)sulfanyl-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: 89465475
• Molecular Formula: C32H31F5N6O3S
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.21
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfanyl-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(Sc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C32H31F5N6O3S/c1-42-10-6-18(7-11-42)19-2-3-24(26(14-19)43(31(45)32(35,36)37)22-8-12-46-13-9-22)30(44)39-29-28-25(40-41-29)4-5-27(38-28)47-23-16-20(33)15-21(34)17-23/h2-5,14-18,22H,6-13H2,1H3,(H2,39,40,41,44)
• InChIKey: QAYBLLNGVALMLK-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfanyl-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)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465475) is N-[5-(3,5-difluorophenyl)sulfanyl-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)sulfanyl-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)sulfanyl-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(Sc5cc(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)sulfanyl-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 QAYBLLNGVALMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N6O3S/c1-42-10-6-18(7-11-42)19-2-3-24(26(14-19)43(31(45)32(35,36)37)22-8-12-46-13-9-22)30(44)39-29-28-25(40-41-29)4-5-27(38-28)47-23-16-20(33)15-21(34)17-23/h2-5,14-18,22H,6-13H2,1H3,(H2,39,40,41,44).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfanyl-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)sulfanyl-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 674.70 g/mol, XLogP of 6.52, 7 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)sulfanyl-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 89465475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).