(3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide

C45H35F7N10O2S — CID 167342825

About (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide

(3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide (PubChem CID 167342825) has the molecular formula C45H35F7N10O2S and a molecular weight of 912.90 g/mol. Its IUPAC name is (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide
• PubChem CID: 167342825
• Molecular Formula: C45H35F7N10O2S
• Molecular Weight: 912.90 g/mol
• Exact Mass: 912.26
• IUPAC Name: (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide
• SMILES: NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C45H35F7N10O2S/c46-25-13-21(14-26(47)17-25)15-31(36(39(53)63)62-38-34(37(59-62)45(50,51)52)30-18-32(30)44(38,48)49)35-28(23-1-2-24-20-56-42(64)29(24)16-23)19-33-41(57-35)58-43(65-33)61-11-9-60(10-12-61)27-5-3-22(4-6-27)40-54-7-8-55-40/h1-8,13-14,16-17,19,30-32,36H,9-12,15,18,20H2,(H2,53,63)(H,54,55)(H,56,64)/t30-,31+,32+,36?/m0/s1
• InChIKey: VTKZYMKLYDMWNS-VYWYIPCOSA-N
• XLogP: 8.07
• TPSA: 150.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.90
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The IUPAC name of (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide (CID 167342825) is (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide.

What is the SMILES notation for (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The canonical SMILES for (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide is NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The InChIKey is VTKZYMKLYDMWNS-VYWYIPCOSA-N. The full InChI is InChI=1S/C45H35F7N10O2S/c46-25-13-21(14-26(47)17-25)15-31(36(39(53)63)62-38-34(37(59-62)45(50,51)52)30-18-32(30)44(38,48)49)35-28(23-1-2-24-20-56-42(64)29(24)16-23)19-33-41(57-35)58-43(65-33)61-11-9-60(10-12-61)27-5-3-22(4-6-27)40-54-7-8-55-40/h1-8,13-14,16-17,19,30-32,36H,9-12,15,18,20H2,(H2,53,63)(H,54,55)(H,56,64)/t30-,31+,32+,36?/m0/s1.

What are the key properties of (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

(3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide has a molecular weight of 912.90 g/mol, XLogP of 8.07, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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]-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide is sourced from PubChem (CID 167342825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).