6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide

C46H55F2N11O4S — CID 177011741

About 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide

6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide (PubChem CID 177011741) has the molecular formula C46H55F2N11O4S and a molecular weight of 896.08 g/mol. Its IUPAC name is 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide.

Molecular Properties

• Compound Name: 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide
• PubChem CID: 177011741
• Molecular Formula: C46H55F2N11O4S
• Molecular Weight: 896.08 g/mol
• Exact Mass: 895.41
• IUPAC Name: 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(C4COC5(CCN(C6CC7(C6)CN(c6cc8c(cc6F)c(N(C)CCC=O)nn8C)C7)CC5)C4)nc3c2)c1C#N.CNC=O
• InChI: InChI=1S/C44H50F2N10O3S.C2H5NO/c1-5-53(3)60-51-35-10-8-33(45)41(32(35)23-47)59-30-7-9-36-37(17-30)49-38(24-48-36)28-20-44(58-25-28)11-14-55(15-12-44)29-21-43(22-29)26-56(27-43)40-19-39-31(18-34(40)46)42(50-54(39)4)52(2)13-6-16-57;1-3-2-4/h7-10,16-19,24,28-29,51H,5-6,11-15,20-22,25-27H2,1-4H3;2H,1H3,(H,3,4)
• InChIKey: YGZBYWDSAPWWHD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 157.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.08
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide?

The IUPAC name of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide (CID 177011741) is 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide.

What is the SMILES notation for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide?

The canonical SMILES for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide is CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(C4COC5(CCN(C6CC7(C6)CN(c6cc8c(cc6F)c(N(C)CCC=O)nn8C)C7)CC5)C4)nc3c2)c1C#N.CNC=O.

What is the InChIKey of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide?

The InChIKey is YGZBYWDSAPWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N10O3S.C2H5NO/c1-5-53(3)60-51-35-10-8-33(45)41(32(35)23-47)59-30-7-9-36-37(17-30)49-38(24-48-36)28-20-44(58-25-28)11-14-55(15-12-44)29-21-43(22-29)26-56(27-43)40-19-39-31(18-34(40)46)42(50-54(39)4)52(2)13-6-16-57;1-3-2-4/h7-10,16-19,24,28-29,51H,5-6,11-15,20-22,25-27H2,1-4H3;2H,1H3,(H,3,4).

What are the key properties of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide?

6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide has a molecular weight of 896.08 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide is sourced from PubChem (CID 177011741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).