3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C49H58ClFN8O5S — CID 167270933

IUPAC3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCOC[C@H](O)Cn3c(C(C)(C)CO)cc4cc(N)c(F)cc43)c2)C[C@@H]1C
InChIInChI=1S/C49H58ClFN8O5S/c1-28-11-33(50)14-37(36-7-8-53-43-15-35(65-46(36)43)24-59-47(62)38-16-39(38)48(59)63)40(28)25-57-29(2)19-55(20-30(57)3)21-31-18-54-56(22-31)9-6-10-64-26-34(61)23-58-44-17-41(51)42(52)12-32(44)13-45(58)49(4,5)27-60/h7-8,11-15,17-18,22,29-30,34,38-39,60-61H,6,9-10,16,19-21,23-27,52H2,1-5H3/t29-,30-,34+,38?,39?/m0/s1
InChIKeyIUPWZHPOUZKRTO-SRVKXPJWSA-N
MW925.57 g/mol
LogP7.14
Rot. Bonds17

About 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 167270933) has the molecular formula C49H58ClFN8O5S and a molecular weight of 925.57 g/mol. Its IUPAC name is 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID167270933
Molecular FormulaC49H58ClFN8O5S
Molecular Weight925.57 g/mol
Exact Mass924.39
IUPAC Name3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCOC[C@H](O)Cn3c(C(C)(C)CO)cc4cc(N)c(F)cc43)c2)C[C@@H]1C
InChIInChI=1S/C49H58ClFN8O5S/c1-28-11-33(50)14-37(36-7-8-53-43-15-35(65-46(36)43)24-59-47(62)38-16-39(38)48(59)63)40(28)25-57-29(2)19-55(20-30(57)3)21-31-18-54-56(22-31)9-6-10-64-26-34(61)23-58-44-17-41(51)42(52)12-32(44)13-45(58)49(4,5)27-60/h7-8,11-15,17-18,22,29-30,34,38-39,60-61H,6,9-10,16,19-21,23-27,52H2,1-5H3/t29-,30-,34+,38?,39?/m0/s1
InChIKeyIUPWZHPOUZKRTO-SRVKXPJWSA-N
XLogP7.14
TPSA155.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.57
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 167270933) is 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCOC[C@H](O)Cn3c(C(C)(C)CO)cc4cc(N)c(F)cc43)c2)C[C@@H]1C.
What is the InChIKey of 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IUPWZHPOUZKRTO-SRVKXPJWSA-N. The full InChI is InChI=1S/C49H58ClFN8O5S/c1-28-11-33(50)14-37(36-7-8-53-43-15-35(65-46(36)43)24-59-47(62)38-16-39(38)48(59)63)40(28)25-57-29(2)19-55(20-30(57)3)21-31-18-54-56(22-31)9-6-10-64-26-34(61)23-58-44-17-41(51)42(52)12-32(44)13-45(58)49(4,5)27-60/h7-8,11-15,17-18,22,29-30,34,38-39,60-61H,6,9-10,16,19-21,23-27,52H2,1-5H3/t29-,30-,34+,38?,39?/m0/s1.
What are the key properties of 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 925.57 g/mol, XLogP of 7.14, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-[[(2S,6S)-4-[[1-[3-[(2R)-3-[5-amino-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropoxy]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 167270933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).