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

C39H37Cl2FN6O3 — CID 172520757

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(4-methyl-1,2-oxazol-3-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-[(4-methyl-1,2-oxazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520757) has the molecular formula C39H37Cl2FN6O3 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-[(4-methyl-1,2-oxazol-3-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-[(4-methyl-1,2-oxazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520757
• Molecular Formula: C39H37Cl2FN6O3
• Molecular Weight: 727.67 g/mol
• Exact Mass: 726.23
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(4-methyl-1,2-oxazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: Cc1conc1COC1CC(c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2C2C3CNC2C3)N(C(=O)C2CC2)C1
• InChI: InChI=1S/C39H37Cl2FN6O3/c1-19-17-51-46-30(19)18-50-24-13-31(47(16-24)39(49)21-8-9-21)32-14-26-20(2)45-36-27(38(26)48(32)37-23-12-29(37)44-15-23)11-22(5-4-10-43)33(35(36)42)25-6-3-7-28(40)34(25)41/h3,6-7,11,14,17,21,23-24,29,31,37,44H,4-5,8-9,12-13,15-16,18H2,1-2H3
• InChIKey: PVIUZPSHXIEWGB-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 109.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.67
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(4-methyl-1,2-oxazol-3-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-[(4-methyl-1,2-oxazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520757) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(4-methyl-1,2-oxazol-3-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-[(4-methyl-1,2-oxazol-3-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-[(4-methyl-1,2-oxazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1conc1COC1CC(c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2C2C3CNC2C3)N(C(=O)C2CC2)C1.

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

The InChIKey is PVIUZPSHXIEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2FN6O3/c1-19-17-51-46-30(19)18-50-24-13-31(47(16-24)39(49)21-8-9-21)32-14-26-20(2)45-36-27(38(26)48(32)37-23-12-29(37)44-15-23)11-22(5-4-10-43)33(35(36)42)25-6-3-7-28(40)34(25)41/h3,6-7,11,14,17,21,23-24,29,31,37,44H,4-5,8-9,12-13,15-16,18H2,1-2H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(4-methyl-1,2-oxazol-3-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-[(4-methyl-1,2-oxazol-3-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 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(4-methyl-1,2-oxazol-3-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 172520757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).