6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile

C46H49F2N9O3S — CID 177011577

About 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile

6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile (PubChem CID 177011577) has the molecular formula C46H49F2N9O3S and a molecular weight of 846.02 g/mol. Its IUPAC name is 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile
• PubChem CID: 177011577
• Molecular Formula: C46H49F2N9O3S
• Molecular Weight: 846.02 g/mol
• Exact Mass: 845.36
• IUPAC Name: 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCC(N4CCC5(CC4)CC(c4cnc6ccc(Oc7c(F)ccc(NSC8CCCC8)c7C#N)cc6n4)C5)CC3)cc21
• InChI: InChI=1S/C46H49F2N9O3S/c1-55-41-22-32(36(48)21-33(41)44(53-55)57-17-14-42(58)52-45(57)59)27-6-8-29(9-7-27)56-18-15-46(16-19-56)23-28(24-46)40-26-50-38-12-10-30(20-39(38)51-40)60-43-34(25-49)37(13-11-35(43)47)54-61-31-4-2-3-5-31/h10-13,20-22,26-29,31,54H,2-9,14-19,23-24H2,1H3,(H,52,58,59)
• InChIKey: IACWKZKTOKDHQL-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 141.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.02
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile?

The IUPAC name of 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile (CID 177011577) is 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile.

What is the SMILES notation for 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile?

The canonical SMILES for 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCC(N4CCC5(CC4)CC(c4cnc6ccc(Oc7c(F)ccc(NSC8CCCC8)c7C#N)cc6n4)C5)CC3)cc21.

What is the InChIKey of 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile?

The InChIKey is IACWKZKTOKDHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N9O3S/c1-55-41-22-32(36(48)21-33(41)44(53-55)57-17-14-42(58)52-45(57)59)27-6-8-29(9-7-27)56-18-15-46(16-19-56)23-28(24-46)40-26-50-38-12-10-30(20-39(38)51-40)60-43-34(25-49)37(13-11-35(43)47)54-61-31-4-2-3-5-31/h10-13,20-22,26-29,31,54H,2-9,14-19,23-24H2,1H3,(H,52,58,59).

What are the key properties of 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile?

6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile has a molecular weight of 846.02 g/mol, XLogP of 9.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylsulfanylamino)-2-[3-[7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-7-azaspiro[3.5]nonan-2-yl]quinoxalin-6-yl]oxy-3-fluorobenzonitrile is sourced from PubChem (CID 177011577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).