N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C33H23F7N6O2S2 — CID 162530656

About N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162530656) has the molecular formula C33H23F7N6O2S2 and a molecular weight of 732.71 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162530656
• Molecular Formula: C33H23F7N6O2S2
• Molecular Weight: 732.71 g/mol
• Exact Mass: 732.12
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CSc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc4c(c3)C(=O)NC4)cc2s1
• InChI: InChI=1S/C33H23F7N6O2S2/c1-49-31-44-29-23(50-31)10-18(14-2-3-15-11-41-30(48)19(15)7-14)26(43-29)22(6-13-4-16(34)8-17(35)5-13)42-24(47)12-46-28-25(27(45-46)33(38,39)40)20-9-21(20)32(28,36)37/h2-5,7-8,10,20-22H,6,9,11-12H2,1H3,(H,41,48)(H,42,47)/t20-,21+,22-/m0/s1
• InChIKey: WSBNORVCFZVMJH-BDTNDASRSA-N
• XLogP: 7.13
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162530656) is N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CSc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc4c(c3)C(=O)NC4)cc2s1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is WSBNORVCFZVMJH-BDTNDASRSA-N. The full InChI is InChI=1S/C33H23F7N6O2S2/c1-49-31-44-29-23(50-31)10-18(14-2-3-15-11-41-30(48)19(15)7-14)26(43-29)22(6-13-4-16(34)8-17(35)5-13)42-24(47)12-46-28-25(27(45-46)33(38,39)40)20-9-21(20)32(28,36)37/h2-5,7-8,10,20-22H,6,9,11-12H2,1H3,(H,41,48)(H,42,47)/t20-,21+,22-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 732.71 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[2-methylsulfanyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162530656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).