(3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

C45H35F7N10O2S — CID 167342861

About (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

(3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 167342861) has the molecular formula C45H35F7N10O2S and a molecular weight of 912.90 g/mol. Its IUPAC name is (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• PubChem CID: 167342861
• Molecular Formula: C45H35F7N10O2S
• Molecular Weight: 912.90 g/mol
• Exact Mass: 912.26
• IUPAC Name: (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• SMILES: NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4nc5ccccc5[nH]4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC21CC1)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C45H35F7N10O2S/c46-22-13-20(14-23(47)17-22)15-27(35(38(53)63)62-37-33(36(59-62)45(50,51)52)25-18-29(25)44(37,48)49)34-24(21-5-6-28-26(16-21)40(64)58-43(28)7-8-43)19-32-39(56-34)57-42(65-32)61-11-9-60(10-12-61)41-54-30-3-1-2-4-31(30)55-41/h1-6,13-14,16-17,19,25,27,29,35H,7-12,15,18H2,(H2,53,63)(H,54,55)(H,58,64)/t25-,27+,29+,35?/m0/s1
• InChIKey: DAXZXEGFJJYCSU-XHKJDNMDSA-N
• XLogP: 8.05
• TPSA: 150.95 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	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The IUPAC name of (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 167342861) is (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

What is the SMILES notation for (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The canonical SMILES for (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4nc5ccccc5[nH]4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC21CC1)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The InChIKey is DAXZXEGFJJYCSU-XHKJDNMDSA-N. The full InChI is InChI=1S/C45H35F7N10O2S/c46-22-13-20(14-23(47)17-22)15-27(35(38(53)63)62-37-33(36(59-62)45(50,51)52)25-18-29(25)44(37,48)49)34-24(21-5-6-28-26(16-21)40(64)58-43(28)7-8-43)19-32-39(56-34)57-42(65-32)61-11-9-60(10-12-61)41-54-30-3-1-2-4-31(30)55-41/h1-6,13-14,16-17,19,25,27,29,35H,7-12,15,18H2,(H2,53,63)(H,54,55)(H,58,64)/t25-,27+,29+,35?/m0/s1.

What are the key properties of (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

(3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 912.90 g/mol, XLogP of 8.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[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]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 167342861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).