N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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

C45H35F7N10O2S — CID 162530626

About N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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 162530626) has the molecular formula C45H35F7N10O2S and a molecular weight of 912.90 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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: 162530626
• Molecular Formula: C45H35F7N10O2S
• Molecular Weight: 912.90 g/mol
• Exact Mass: 912.26
• IUPAC Name: N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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: O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4nc5ccccc5[nH]4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC21CC1
• InChI: InChI=1S/C45H35F7N10O2S/c46-23-13-21(14-24(47)17-23)15-32(53-34(63)20-62-38-35(37(59-62)45(50,51)52)26-18-29(26)44(38,48)49)36-25(22-5-6-28-27(16-22)40(64)58-43(28)7-8-43)19-33-39(56-36)57-42(65-33)61-11-9-60(10-12-61)41-54-30-3-1-2-4-31(30)55-41/h1-6,13-14,16-17,19,26,29,32H,7-12,15,18,20H2,(H,53,63)(H,54,55)(H,58,64)/t26-,29+,32-/m0/s1
• InChIKey: FNBZHWWCQJFOKB-SBAONXBNSA-N
• XLogP: 8.10
• TPSA: 136.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.90
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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 162530626) is N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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 O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4nc5ccccc5[nH]4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC21CC1.

What is the InChIKey of N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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 FNBZHWWCQJFOKB-SBAONXBNSA-N. The full InChI is InChI=1S/C45H35F7N10O2S/c46-23-13-21(14-24(47)17-23)15-32(53-34(63)20-62-38-35(37(59-62)45(50,51)52)26-18-29(26)44(38,48)49)36-25(22-5-6-28-27(16-22)40(64)58-43(28)7-8-43)19-33-39(56-36)57-42(65-33)61-11-9-60(10-12-61)41-54-30-3-1-2-4-31(30)55-41/h1-6,13-14,16-17,19,26,29,32H,7-12,15,18,20H2,(H,53,63)(H,54,55)(H,58,64)/t26-,29+,32-/m0/s1.

What are the key properties of N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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 912.90 g/mol, XLogP of 8.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-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 162530626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).