2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile

C29H33F2N5OS — CID 177011156

About 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile

2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile (PubChem CID 177011156) has the molecular formula C29H33F2N5OS and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
• PubChem CID: 177011156
• Molecular Formula: C29H33F2N5OS
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
• SMILES: CCCC1(CCC)CC(c2cnc3ccc(Oc4c(F)ccc(NSN5CCC(F)C5)c4C#N)cc3n2)C1
• InChI: InChI=1S/C29H33F2N5OS/c1-3-10-29(11-4-2)14-19(15-29)27-17-33-25-7-5-21(13-26(25)34-27)37-28-22(16-32)24(8-6-23(28)31)35-38-36-12-9-20(30)18-36/h5-8,13,17,19-20,35H,3-4,9-12,14-15,18H2,1-2H3
• InChIKey: ISOFCMOHSUVBMR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The IUPAC name of 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile (CID 177011156) is 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile.

What is the SMILES notation for 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The canonical SMILES for 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile is CCCC1(CCC)CC(c2cnc3ccc(Oc4c(F)ccc(NSN5CCC(F)C5)c4C#N)cc3n2)C1.

What is the InChIKey of 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The InChIKey is ISOFCMOHSUVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5OS/c1-3-10-29(11-4-2)14-19(15-29)27-17-33-25-7-5-21(13-26(25)34-27)37-28-22(16-32)24(8-6-23(28)31)35-38-36-12-9-20(30)18-36/h5-8,13,17,19-20,35H,3-4,9-12,14-15,18H2,1-2H3.

What are the key properties of 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile has a molecular weight of 537.68 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile is sourced from PubChem (CID 177011156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).