N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C43H34F7N9O2S — CID 170246463

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 170246463) has the molecular formula C43H34F7N9O2S and a molecular weight of 873.86 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 170246463
• Molecular Formula: C43H34F7N9O2S
• Molecular Weight: 873.86 g/mol
• Exact Mass: 873.24
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccncc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC21CC1
• InChI: InChI=1S/C43H34F7N9O2S/c44-23-13-21(14-24(45)17-23)15-31(52-33(60)20-59-37-34(36(56-59)43(48,49)50)27-18-30(27)42(37,46)47)35-26(22-1-2-29-28(16-22)39(61)55-41(29)5-6-41)19-32-38(53-35)54-40(62-32)58-11-9-57(10-12-58)25-3-7-51-8-4-25/h1-4,7-8,13-14,16-17,19,27,30-31H,5-6,9-12,15,18,20H2,(H,52,60)(H,55,61)/t27-,30?,31-/m0/s1
• InChIKey: YIRBYENBMKMRPB-VKLABOROSA-N
• XLogP: 7.61
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.86
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 170246463) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccncc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC21CC1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is YIRBYENBMKMRPB-VKLABOROSA-N. The full InChI is InChI=1S/C43H34F7N9O2S/c44-23-13-21(14-24(45)17-23)15-31(52-33(60)20-59-37-34(36(56-59)43(48,49)50)27-18-30(27)42(37,46)47)35-26(22-1-2-29-28(16-22)39(61)55-41(29)5-6-41)19-32-38(53-35)54-40(62-32)58-11-9-57(10-12-58)25-3-7-51-8-4-25/h1-4,7-8,13-14,16-17,19,27,30-31H,5-6,9-12,15,18,20H2,(H,52,60)(H,55,61)/t27-,30?,31-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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 873.86 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S)-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 170246463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).