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

C41H41Cl2FN8O2 — CID 172521004

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-morpholin-4-ylpyrazol-1-yl)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-morpholin-4-ylpyrazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172521004) has the molecular formula C41H41Cl2FN8O2 and a molecular weight of 767.74 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-morpholin-4-ylpyrazol-1-yl)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-morpholin-4-ylpyrazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172521004
• Molecular Formula: C41H41Cl2FN8O2
• Molecular Weight: 767.74 g/mol
• Exact Mass: 766.27
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-morpholin-4-ylpyrazol-1-yl)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(n3cc(N4CCOCC4)cn3)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C41H41Cl2FN8O2/c1-22-29-17-34(33-16-26(20-50(33)41(53)23-7-8-23)51-21-27(19-47-51)49-10-12-54-13-11-49)52(39-25-15-32(39)46-18-25)40(29)30-14-24(4-3-9-45)35(37(44)38(30)48-22)28-5-2-6-31(42)36(28)43/h2,5-6,14,17,19,21,23,25-26,32-33,39,46H,3-4,7-8,10-13,15-16,18,20H2,1H3
• InChIKey: OCHMSTDWADNXGY-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.74
LogP ≤ 5	7.56
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-morpholin-4-ylpyrazol-1-yl)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-morpholin-4-ylpyrazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172521004) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-morpholin-4-ylpyrazol-1-yl)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-morpholin-4-ylpyrazol-1-yl)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-morpholin-4-ylpyrazol-1-yl)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(n3cc(N4CCOCC4)cn3)CN1C(=O)C1CC1)n2C1C2CNC1C2.

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

The InChIKey is OCHMSTDWADNXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41Cl2FN8O2/c1-22-29-17-34(33-16-26(20-50(33)41(53)23-7-8-23)51-21-27(19-47-51)49-10-12-54-13-11-49)52(39-25-15-32(39)46-18-25)40(29)30-14-24(4-3-9-45)35(37(44)38(30)48-22)28-5-2-6-31(42)36(28)43/h2,5-6,14,17,19,21,23,25-26,32-33,39,46H,3-4,7-8,10-13,15-16,18,20H2,1H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-morpholin-4-ylpyrazol-1-yl)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-morpholin-4-ylpyrazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 767.74 g/mol, XLogP of 7.56, 8 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-morpholin-4-ylpyrazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172521004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).