N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C41H28F7N7O3S — CID 166910541

About N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 166910541) has the molecular formula C41H28F7N7O3S and a molecular weight of 831.77 g/mol. Its IUPAC name is N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 166910541
• Molecular Formula: C41H28F7N7O3S
• Molecular Weight: 831.77 g/mol
• Exact Mass: 831.19
• IUPAC Name: N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1CC[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(-c3ccc4c(c3)C(=O)NC4)sc2cc1-c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C41H28F7N7O3S/c42-22-7-17(8-23(43)12-22)9-29(51-31(56)16-55-35-32(34(54-55)41(46,47)48)24-5-6-28(24)40(35,44)45)33-25(18-1-3-20-14-49-37(57)26(20)10-18)13-30-36(52-33)53-39(59-30)19-2-4-21-15-50-38(58)27(21)11-19/h1-4,7-8,10-13,24,28-29H,5-6,9,14-16H2,(H,49,57)(H,50,58)(H,51,56)/t24-,28+,29-/m0/s1
• InChIKey: LBIPDEFKEHRZGT-DOUMQJFESA-N
• XLogP: 7.70
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.77
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 166910541) is N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1CC[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(-c3ccc4c(c3)C(=O)NC4)sc2cc1-c1ccc2c(c1)C(=O)NC2.

What is the InChIKey of N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is LBIPDEFKEHRZGT-DOUMQJFESA-N. The full InChI is InChI=1S/C41H28F7N7O3S/c42-22-7-17(8-23(43)12-22)9-29(51-31(56)16-55-35-32(34(54-55)41(46,47)48)24-5-6-28(24)40(35,44)45)33-25(18-1-3-20-14-49-37(57)26(20)10-18)13-30-36(52-33)53-39(59-30)19-2-4-21-15-50-38(58)27(21)11-19/h1-4,7-8,10-13,24,28-29H,5-6,9,14-16H2,(H,49,57)(H,50,58)(H,51,56)/t24-,28+,29-/m0/s1.

What are the key properties of N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 831.77 g/mol, XLogP of 7.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 166910541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).