N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide

C69H55F3N14O6S3 — CID 158088571

About N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide

N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide (PubChem CID 158088571) has the molecular formula C69H55F3N14O6S3 and a molecular weight of 1329.49 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
• PubChem CID: 158088571
• Molecular Formula: C69H55F3N14O6S3
• Molecular Weight: 1329.49 g/mol
• Exact Mass: 1328.35
• IUPAC Name: N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
• SMILES: CC(=O)N1CCc2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc21.COc1cc(NC(=O)c2cccc(CSc3cnccn3)c2)cc(C(F)(F)F)c1.O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
• InChI: InChI=1S/C26H19N5O2S.C23H20N6O2S.C20H16F3N3O2S/c32-23(18-7-2-1-3-8-18)19-9-5-11-21(13-19)30-25(33)20-10-4-6-17(12-20)15-34-26-22-14-29-31-24(22)27-16-28-26;1-14(30)29-8-7-16-5-6-18(10-20(16)29)27-22(31)17-4-2-3-15(9-17)12-32-23-19-11-26-28-21(19)24-13-25-23;1-28-17-9-15(20(21,22)23)8-16(10-17)26-19(27)14-4-2-3-13(7-14)12-29-18-11-24-5-6-25-18/h1-14,16H,15H2,(H,30,33)(H,27,28,29,31);2-6,9-11,13H,7-8,12H2,1H3,(H,27,31)(H,24,25,26,28);2-11H,12H2,1H3,(H,26,27)
• InChIKey: FNUUHRVDYURPKG-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 268.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.49
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

The IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide (CID 158088571) is N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide.

What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide is CC(=O)N1CCc2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc21.COc1cc(NC(=O)c2cccc(CSc3cnccn3)c2)cc(C(F)(F)F)c1.O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.

What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

The InChIKey is FNUUHRVDYURPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S.C23H20N6O2S.C20H16F3N3O2S/c32-23(18-7-2-1-3-8-18)19-9-5-11-21(13-19)30-25(33)20-10-4-6-17(12-20)15-34-26-22-14-29-31-24(22)27-16-28-26;1-14(30)29-8-7-16-5-6-18(10-20(16)29)27-22(31)17-4-2-3-15(9-17)12-32-23-19-11-26-28-21(19)24-13-25-23;1-28-17-9-15(20(21,22)23)8-16(10-17)26-19(27)14-4-2-3-13(7-14)12-29-18-11-24-5-6-25-18/h1-14,16H,15H2,(H,30,33)(H,27,28,29,31);2-6,9-11,13H,7-8,12H2,1H3,(H,27,31)(H,24,25,26,28);2-11H,12H2,1H3,(H,26,27).

What are the key properties of N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide has a molecular weight of 1329.49 g/mol, XLogP of 13.98, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 158088571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).