1-(5-amino-6-fluoro-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

C47H56ClFN8O4S — CID 166555298

About 1-(5-amino-6-fluoro-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-(5-amino-6-fluoro-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 (PubChem CID 166555298) has the molecular formula C47H56ClFN8O4S and a molecular weight of 883.53 g/mol. Its IUPAC name is 1-(5-amino-6-fluoro-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.

Molecular Properties

• Compound Name: 1-(5-amino-6-fluoro-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
• PubChem CID: 166555298
• Molecular Formula: C47H56ClFN8O4S
• Molecular Weight: 883.53 g/mol
• Exact Mass: 882.38
• IUPAC Name: 1-(5-amino-6-fluoro-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
• SMILES: CC1CN(Cc2cnn(CCCOCC(O)Cn3c(C(C)C)cc4cc(N)c(F)cc43)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C
• InChI: InChI=1S/C26H39FN6O2.C21H17ClN2O2S/c1-18(2)25-10-21-9-24(28)23(27)11-26(21)33(25)16-22(34)17-35-8-4-6-32-15-20(12-30-32)14-31-7-5-29-19(3)13-31;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/h9-12,15,18-19,22,29,34H,4-8,13-14,16-17,28H2,1-3H3;3-7,16-17H,8-9H2,1-2H3
• InChIKey: QUZDRUHJGQAQBS-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 143.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.53
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-fluoro-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?

The IUPAC name of 1-(5-amino-6-fluoro-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 (CID 166555298) is 1-(5-amino-6-fluoro-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.

What is the SMILES notation for 1-(5-amino-6-fluoro-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?

The canonical SMILES for 1-(5-amino-6-fluoro-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 is CC1CN(Cc2cnn(CCCOCC(O)Cn3c(C(C)C)cc4cc(N)c(F)cc43)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.

What is the InChIKey of 1-(5-amino-6-fluoro-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?

The InChIKey is QUZDRUHJGQAQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN6O2.C21H17ClN2O2S/c1-18(2)25-10-21-9-24(28)23(27)11-26(21)33(25)16-22(34)17-35-8-4-6-32-15-20(12-30-32)14-31-7-5-29-19(3)13-31;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/h9-12,15,18-19,22,29,34H,4-8,13-14,16-17,28H2,1-3H3;3-7,16-17H,8-9H2,1-2H3.

What are the key properties of 1-(5-amino-6-fluoro-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-(5-amino-6-fluoro-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 has a molecular weight of 883.53 g/mol, XLogP of 7.68, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-6-fluoro-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 is sourced from PubChem (CID 166555298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).