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

C38H37Cl2FN8O2 — CID 172520579

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

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520579) has the molecular formula C38H37Cl2FN8O2 and a molecular weight of 727.67 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520579
• Molecular Formula: C38H37Cl2FN8O2
• Molecular Weight: 727.67 g/mol
• Exact Mass: 726.24
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OCc3cn(C)nn3)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C38H37Cl2FN8O2/c1-19-26-14-31(30-13-24(17-48(30)38(50)20-8-9-20)51-18-23-16-47(2)46-45-23)49(36-22-12-29(36)43-15-22)37(26)27-11-21(5-4-10-42)32(34(41)35(27)44-19)25-6-3-7-28(39)33(25)40/h3,6-7,11,14,16,20,22,24,29-30,36,43H,4-5,8-9,12-13,15,17-18H2,1-2H3
• InChIKey: HZPROCNOULELNE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520579) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

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

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OCc3cn(C)nn3)CN1C(=O)C1CC1)n2C1C2CNC1C2.

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

The InChIKey is HZPROCNOULELNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2FN8O2/c1-19-26-14-31(30-13-24(17-48(30)38(50)20-8-9-20)51-18-23-16-47(2)46-45-23)49(36-22-12-29(36)43-15-22)37(26)27-11-21(5-4-10-42)32(34(41)35(27)44-19)25-6-3-7-28(39)33(25)40/h3,6-7,11,14,16,20,22,24,29-30,36,43H,4-5,8-9,12-13,15,17-18H2,1-2H3.

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

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 727.67 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).