3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol

C47H54ClFN8O6S — CID 166555746

IUPAC3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol
SMILESCC1CN(Cc2cnn(CCCOCC(O)Cn3c(C(C)C)cc4cc([N+](=O)[O-])c(F)cc43)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C
InChIInChI=1S/C26H37FN6O4.C21H17ClN2O2S/c1-18(2)24-9-21-10-26(33(35)36)23(27)11-25(21)32(24)16-22(34)17-37-8-4-6-31-15-20(12-29-31)14-30-7-5-28-19(3)13-30;1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26/h9-12,15,18-19,22,28,34H,4-8,13-14,16-17H2,1-3H3;3-7,16-17H,8-9H2,1-2H3
InChIKeyWAKRTGFNLSFKFO-UHFFFAOYSA-N
MW913.52 g/mol
LogP8.01
Rot. Bonds15

About 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol

3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol (PubChem CID 166555746) has the molecular formula C47H54ClFN8O6S and a molecular weight of 913.52 g/mol. Its IUPAC name is 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol.

Molecular Properties

Compound Name3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol
PubChem CID166555746
Molecular FormulaC47H54ClFN8O6S
Molecular Weight913.52 g/mol
Exact Mass912.36
IUPAC Name3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol
SMILESCC1CN(Cc2cnn(CCCOCC(O)Cn3c(C(C)C)cc4cc([N+](=O)[O-])c(F)cc43)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C
InChIInChI=1S/C26H37FN6O4.C21H17ClN2O2S/c1-18(2)24-9-21-10-26(33(35)36)23(27)11-25(21)32(24)16-22(34)17-37-8-4-6-31-15-20(12-29-31)14-30-7-5-28-19(3)13-30;1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26/h9-12,15,18-19,22,28,34H,4-8,13-14,16-17H2,1-3H3;3-7,16-17H,8-9H2,1-2H3
InChIKeyWAKRTGFNLSFKFO-UHFFFAOYSA-N
XLogP8.01
TPSA160.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.52
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol?
The IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol (CID 166555746) is 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol.
What is the SMILES notation for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol?
The canonical SMILES for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol is CC1CN(Cc2cnn(CCCOCC(O)Cn3c(C(C)C)cc4cc([N+](=O)[O-])c(F)cc43)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.
What is the InChIKey of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol?
The InChIKey is WAKRTGFNLSFKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN6O4.C21H17ClN2O2S/c1-18(2)24-9-21-10-26(33(35)36)23(27)11-25(21)32(24)16-22(34)17-37-8-4-6-31-15-20(12-29-31)14-30-7-5-28-19(3)13-30;1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26/h9-12,15,18-19,22,28,34H,4-8,13-14,16-17H2,1-3H3;3-7,16-17H,8-9H2,1-2H3.
What are the key properties of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol?
3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol has a molecular weight of 913.52 g/mol, XLogP of 8.01, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;1-(6-fluoro-5-nitro-2-propan-2-ylindol-1-yl)-3-[3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propoxy]propan-2-ol is sourced from PubChem (CID 166555746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).