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

C41H36Cl2F4N6O2 — CID 172520766

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520766) has the molecular formula C41H36Cl2F4N6O2 and a molecular weight of 791.68 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520766
• Molecular Formula: C41H36Cl2F4N6O2
• Molecular Weight: 791.68 g/mol
• Exact Mass: 790.22
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]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(OCc3ccnc(C(F)(F)F)c3)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C41H36Cl2F4N6O2/c1-20-27-16-32(31-15-25(18-52(31)40(54)22-7-8-22)55-19-21-9-11-49-33(12-21)41(45,46)47)53(38-24-14-30(38)50-17-24)39(27)28-13-23(4-3-10-48)34(36(44)37(28)51-20)26-5-2-6-29(42)35(26)43/h2,5-6,9,11-13,16,22,24-25,30-31,38,50H,3-4,7-8,14-15,17-19H2,1H3
• InChIKey: GTJJYZSWWLGOPW-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.68
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520766) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]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-[[2-(trifluoromethyl)-4-pyridinyl]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-[[2-(trifluoromethyl)-4-pyridinyl]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(OCc3ccnc(C(F)(F)F)c3)CN1C(=O)C1CC1)n2C1C2CNC1C2.

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

The InChIKey is GTJJYZSWWLGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2F4N6O2/c1-20-27-16-32(31-15-25(18-52(31)40(54)22-7-8-22)55-19-21-9-11-49-33(12-21)41(45,46)47)53(38-24-14-30(38)50-17-24)39(27)28-13-23(4-3-10-48)34(36(44)37(28)51-20)26-5-2-6-29(42)35(26)43/h2,5-6,9,11-13,16,22,24-25,30-31,38,50H,3-4,7-8,14-15,17-19H2,1H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 791.68 g/mol, XLogP of 9.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).