N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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 162530356

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[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]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
SMILESO=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(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C45H35F7N10O2S/c46-26-13-22(14-27(47)17-26)15-33(56-35(63)21-62-39-36(38(59-62)45(50,51)52)31-18-32(31)44(39,48)49)37-29(24-1-2-25-20-55-42(64)30(25)16-24)19-34-41(57-37)58-43(65-34)61-11-9-60(10-12-61)28-5-3-23(4-6-28)40-53-7-8-54-40/h1-8,13-14,16-17,19,31-33H,9-12,15,18,20-21H2,(H,53,54)(H,55,64)(H,56,63)/t31-,32+,33-/m0/s1
InChIKeyYKPBLKOFVMEMFL-DSPMFFIESA-N
MW912.90 g/mol
LogP8.12
Rot. Bonds10

About N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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)-2-(3,5-difluorophenyl)-1-[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]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 162530356) has the molecular formula C45H35F7N10O2S and a molecular weight of 912.90 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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 NameN-[(1S)-2-(3,5-difluorophenyl)-1-[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]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 CID162530356
Molecular FormulaC45H35F7N10O2S
Molecular Weight912.90 g/mol
Exact Mass912.26
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[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]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
SMILESO=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(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C45H35F7N10O2S/c46-26-13-22(14-27(47)17-26)15-33(56-35(63)21-62-39-36(38(59-62)45(50,51)52)31-18-32(31)44(39,48)49)37-29(24-1-2-25-20-55-42(64)30(25)16-24)19-34-41(57-37)58-43(65-34)61-11-9-60(10-12-61)28-5-3-23(4-6-28)40-53-7-8-54-40/h1-8,13-14,16-17,19,31-33H,9-12,15,18,20-21H2,(H,53,54)(H,55,64)(H,56,63)/t31-,32+,33-/m0/s1
InChIKeyYKPBLKOFVMEMFL-DSPMFFIESA-N
XLogP8.12
TPSA136.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.90
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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)-2-(3,5-difluorophenyl)-1-[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]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 162530356) is N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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)-2-(3,5-difluorophenyl)-1-[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]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)-2-(3,5-difluorophenyl)-1-[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]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(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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 YKPBLKOFVMEMFL-DSPMFFIESA-N. The full InChI is InChI=1S/C45H35F7N10O2S/c46-26-13-22(14-27(47)17-26)15-33(56-35(63)21-62-39-36(38(59-62)45(50,51)52)31-18-32(31)44(39,48)49)37-29(24-1-2-25-20-55-42(64)30(25)16-24)19-34-41(57-37)58-43(65-34)61-11-9-60(10-12-61)28-5-3-23(4-6-28)40-53-7-8-54-40/h1-8,13-14,16-17,19,31-33H,9-12,15,18,20-21H2,(H,53,54)(H,55,64)(H,56,63)/t31-,32+,33-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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)-2-(3,5-difluorophenyl)-1-[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]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 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[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]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 162530356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).