2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile

C42H36Cl2F2N6O2 — CID 172520509

About 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile

2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile (PubChem CID 172520509) has the molecular formula C42H36Cl2F2N6O2 and a molecular weight of 765.69 g/mol. Its IUPAC name is 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile
• PubChem CID: 172520509
• Molecular Formula: C42H36Cl2F2N6O2
• Molecular Weight: 765.69 g/mol
• Exact Mass: 764.22
• IUPAC Name: 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile
• SMILES: Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OCc3ccc(F)cc3C#N)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C42H36Cl2F2N6O2/c1-21-30-16-35(34-15-28(19-51(34)42(53)22-7-8-22)54-20-24-9-10-27(45)12-25(24)17-48)52(40-26-14-33(40)49-18-26)41(30)31-13-23(4-3-11-47)36(38(46)39(31)50-21)29-5-2-6-32(43)37(29)44/h2,5-6,9-10,12-13,16,22,26,28,33-34,40,49H,3-4,7-8,14-15,18-20H2,1H3
• InChIKey: LQNMHHODTXTVFU-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.69
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile?

The IUPAC name of 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile (CID 172520509) is 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile.

What is the SMILES notation for 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile?

The canonical SMILES for 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OCc3ccc(F)cc3C#N)CN1C(=O)C1CC1)n2C1C2CNC1C2.

What is the InChIKey of 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile?

The InChIKey is LQNMHHODTXTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36Cl2F2N6O2/c1-21-30-16-35(34-15-28(19-51(34)42(53)22-7-8-22)54-20-24-9-10-27(45)12-25(24)17-48)52(40-26-14-33(40)49-18-26)41(30)31-13-23(4-3-11-47)36(38(46)39(31)50-21)29-5-2-6-32(43)37(29)44/h2,5-6,9-10,12-13,16,22,26,28,33-34,40,49H,3-4,7-8,14-15,18-20H2,1H3.

What are the key properties of 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile?

2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile has a molecular weight of 765.69 g/mol, XLogP of 8.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxymethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 172520509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).