3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide

C45H54F2N10O5S — CID 177011287

About 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide

3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide (PubChem CID 177011287) has the molecular formula C45H54F2N10O5S and a molecular weight of 885.05 g/mol. Its IUPAC name is 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide.

Molecular Properties

• Compound Name: 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide
• PubChem CID: 177011287
• Molecular Formula: C45H54F2N10O5S
• Molecular Weight: 885.05 g/mol
• Exact Mass: 884.40
• IUPAC Name: 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide
• SMILES: CCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCC(N4CCC5(CCCO5)CC4)CC3)c(F)cc12.CN(CCO)SNc1ccc(F)c(Oc2ccc3nccnc3c2)c1C#N
• InChI: InChI=1S/C27H38FN5O3.C18H16FN5O2S/c1-3-12-33(26(35)29-18-34)25-22-16-23(28)21(17-24(22)31(2)30-25)19-5-7-20(8-6-19)32-13-10-27(11-14-32)9-4-15-36-27;1-24(8-9-25)27-23-15-5-3-14(19)18(13(15)11-20)26-12-2-4-16-17(10-12)22-7-6-21-16/h16-20H,3-15H2,1-2H3,(H,29,34,35);2-7,10,23,25H,8-9H2,1H3
• InChIKey: URXJTJZGYLKABU-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 174.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.05
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
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 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide?

The IUPAC name of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide (CID 177011287) is 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide.

What is the SMILES notation for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide?

The canonical SMILES for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide is CCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCC(N4CCC5(CCCO5)CC4)CC3)c(F)cc12.CN(CCO)SNc1ccc(F)c(Oc2ccc3nccnc3c2)c1C#N.

What is the InChIKey of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide?

The InChIKey is URXJTJZGYLKABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O3.C18H16FN5O2S/c1-3-12-33(26(35)29-18-34)25-22-16-23(28)21(17-24(22)31(2)30-25)19-5-7-20(8-6-19)32-13-10-27(11-14-32)9-4-15-36-27;1-24(8-9-25)27-23-15-5-3-14(19)18(13(15)11-20)26-12-2-4-16-17(10-12)22-7-6-21-16/h16-20H,3-15H2,1-2H3,(H,29,34,35);2-7,10,23,25H,8-9H2,1H3.

What are the key properties of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide?

3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide has a molecular weight of 885.05 g/mol, XLogP of 7.80, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-quinoxalin-6-yloxybenzonitrile;N-[[5-fluoro-1-methyl-6-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclohexyl]indazol-3-yl]-propylcarbamoyl]formamide is sourced from PubChem (CID 177011287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).