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

C39H36Cl2FN7O3 — CID 172520566

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methoxypyrimidin-2-yl)oxypyrrolidin-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-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520566) has the molecular formula C39H36Cl2FN7O3 and a molecular weight of 740.67 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methoxypyrimidin-2-yl)oxypyrrolidin-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-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520566
• Molecular Formula: C39H36Cl2FN7O3
• Molecular Weight: 740.67 g/mol
• Exact Mass: 739.22
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: COc1ccnc(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)n1
• InChI: InChI=1S/C39H36Cl2FN7O3/c1-19-25-16-30(29-15-23(18-48(29)38(50)20-8-9-20)52-39-44-12-10-31(47-39)51-2)49(36-22-14-28(36)45-17-22)37(25)26-13-21(5-4-11-43)32(34(42)35(26)46-19)24-6-3-7-27(40)33(24)41/h3,6-7,10,12-13,16,20,22-23,28-29,36,45H,4-5,8-9,14-15,17-18H2,1-2H3
• InChIKey: HJHVDUHKJAFDAF-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 118.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.67
LogP ≤ 5	7.53
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-(4-methoxypyrimidin-2-yl)oxypyrrolidin-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-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520566) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methoxypyrimidin-2-yl)oxypyrrolidin-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-methoxypyrimidin-2-yl)oxypyrrolidin-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-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is COc1ccnc(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)n1.

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

The InChIKey is HJHVDUHKJAFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2FN7O3/c1-19-25-16-30(29-15-23(18-48(29)38(50)20-8-9-20)52-39-44-12-10-31(47-39)51-2)49(36-22-14-28(36)45-17-22)37(25)26-13-21(5-4-11-43)32(34(42)35(26)46-19)24-6-3-7-27(40)33(24)41/h3,6-7,10,12-13,16,20,22-23,28-29,36,45H,4-5,8-9,14-15,17-18H2,1-2H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methoxypyrimidin-2-yl)oxypyrrolidin-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-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 740.67 g/mol, XLogP of 7.53, 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-(4-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).