N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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

C36H30F7N9O2S — CID 162530654

About N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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 162530654) has the molecular formula C36H30F7N9O2S and a molecular weight of 785.75 g/mol. Its IUPAC name is N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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: 162530654
• Molecular Formula: C36H30F7N9O2S
• Molecular Weight: 785.75 g/mol
• Exact Mass: 785.21
• IUPAC Name: N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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: Cn1nc(N)c2cccc(-c3cc4sc(N5CC(C)(O)C5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C36H30F7N9O2S/c1-34(54)13-51(14-34)33-47-32-24(55-33)11-20(18-4-3-5-19-28(18)50(2)49-31(19)44)27(46-32)23(8-15-6-16(37)9-17(38)7-15)45-25(53)12-52-30-26(29(48-52)36(41,42)43)21-10-22(21)35(30,39)40/h3-7,9,11,21-23,54H,8,10,12-14H2,1-2H3,(H2,44,49)(H,45,53)/t21-,22+,23-/m0/s1
• InChIKey: UZTMHQGSJFSENC-ZRBLBEILSA-N
• XLogP: 6.20
• TPSA: 140.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.75
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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 162530654) is N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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 Cn1nc(N)c2cccc(-c3cc4sc(N5CC(C)(O)C5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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 UZTMHQGSJFSENC-ZRBLBEILSA-N. The full InChI is InChI=1S/C36H30F7N9O2S/c1-34(54)13-51(14-34)33-47-32-24(55-33)11-20(18-4-3-5-19-28(18)50(2)49-31(19)44)27(46-32)23(8-15-6-16(37)9-17(38)7-15)45-25(53)12-52-30-26(29(48-52)36(41,42)43)21-10-22(21)35(30,39)40/h3-7,9,11,21-23,54H,8,10,12-14H2,1-2H3,(H2,44,49)(H,45,53)/t21-,22+,23-/m0/s1.

What are the key properties of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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 785.75 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)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 162530654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).