6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide

C45H53F2N11O4S — CID 177011859

About 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide

6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide (PubChem CID 177011859) has the molecular formula C45H53F2N11O4S and a molecular weight of 882.05 g/mol. Its IUPAC name is 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide.

Molecular Properties

• Compound Name: 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide
• PubChem CID: 177011859
• Molecular Formula: C45H53F2N11O4S
• Molecular Weight: 882.05 g/mol
• Exact Mass: 881.40
• IUPAC Name: 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide
• SMILES: CCCN(C(=O)NC=O)c1nn(C)c2cc(N3CC4(CC(N5CCC6(CCCO6)CC5)C4)C3)c(F)cc12.CCN(C)SNc1ccc(F)c(Oc2ccc3nccnc3c2)c1C#N
• InChI: InChI=1S/C27H37FN6O3.C18H16FN5OS/c1-3-8-34(25(36)29-18-35)24-20-12-21(28)23(13-22(20)31(2)30-24)33-16-26(17-33)14-19(15-26)32-9-6-27(7-10-32)5-4-11-37-27;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/h12-13,18-19H,3-11,14-17H2,1-2H3,(H,29,35,36);4-10,23H,3H2,1-2H3
• InChIKey: RRTMAEOUPKYIBV-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 157.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.05
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide?

The IUPAC name of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide (CID 177011859) is 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide.

What is the SMILES notation for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide?

The canonical SMILES for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide is CCCN(C(=O)NC=O)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 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide?

The InChIKey is RRTMAEOUPKYIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O3.C18H16FN5OS/c1-3-8-34(25(36)29-18-35)24-20-12-21(28)23(13-22(20)31(2)30-24)33-16-26(17-33)14-19(15-26)32-9-6-27(7-10-32)5-4-11-37-27;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/h12-13,18-19H,3-11,14-17H2,1-2H3,(H,29,35,36);4-10,23H,3H2,1-2H3.

What are the key properties of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide?

6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide has a molecular weight of 882.05 g/mol, XLogP of 7.77, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-quinoxalin-6-yloxybenzonitrile;N-[[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]-propylcarbamoyl]formamide is sourced from PubChem (CID 177011859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).