3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile

C46H55F2N11O3S — CID 177011793

About 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile

3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile (PubChem CID 177011793) has the molecular formula C46H55F2N11O3S and a molecular weight of 880.08 g/mol. Its IUPAC name is 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile.

Molecular Properties

• Compound Name: 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile
• PubChem CID: 177011793
• Molecular Formula: C46H55F2N11O3S
• Molecular Weight: 880.08 g/mol
• Exact Mass: 879.42
• IUPAC Name: 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile
• SMILES: C=CNC(=O)N(CCC)c1nn(C)c2cc(N3CC4(CC(N5CCC6(CCCO6)CC5)C4)C3)c(F)cc12.CCN(C)SNc1ccc(F)c(Oc2ccc3nccnc3c2)c1C#N
• InChI: InChI=1S/C28H39FN6O2.C18H16FN5OS/c1-4-10-35(26(36)30-5-2)25-21-14-22(29)24(15-23(21)32(3)31-25)34-18-27(19-34)16-20(17-27)33-11-8-28(9-12-33)7-6-13-37-28;1-3-24(2)26-23-15-7-5-14(19)18(13(15)11-20)25-12-4-6-16-17(10-12)22-9-8-21-16/h5,14-15,20H,2,4,6-13,16-19H2,1,3H3,(H,30,36);4-10,23H,3H2,1-2H3
• InChIKey: PSNXHXVSHXUJSK-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 139.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.08
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile (CID 177011793) is 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile.

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

The canonical SMILES for 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile is C=CNC(=O)N(CCC)c1nn(C)c2cc(N3CC4(CC(N5CCC6(CCCO6)CC5)C4)C3)c(F)cc12.CCN(C)SNc1ccc(F)c(Oc2ccc3nccnc3c2)c1C#N.

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

The InChIKey is PSNXHXVSHXUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O2.C18H16FN5OS/c1-4-10-35(26(36)30-5-2)25-21-14-22(29)24(15-23(21)32(3)31-25)34-18-27(19-34)16-20(17-27)33-11-8-28(9-12-33)7-6-13-37-28;1-3-24(2)26-23-15-7-5-14(19)18(13(15)11-20)25-12-4-6-16-17(10-12)22-9-8-21-16/h5,14-15,20H,2,4,6-13,16-19H2,1,3H3,(H,30,36);4-10,23H,3H2,1-2H3.

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

3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile has a molecular weight of 880.08 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-1-[5-fluoro-1-methyl-6-[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-azaspiro[3.3]heptan-2-yl]indazol-3-yl]-1-propylurea;6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile is sourced from PubChem (CID 177011793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).