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

C41H37Cl2F2N5O2 — CID 172520578

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

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520578) has the molecular formula C41H37Cl2F2N5O2 and a molecular weight of 740.68 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520578
• Molecular Formula: C41H37Cl2F2N5O2
• Molecular Weight: 740.68 g/mol
• Exact Mass: 739.23
• IUPAC Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)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([C@H]1C[C@H](OCc3ccccc3F)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C41H37Cl2F2N5O2/c1-21-28-17-34(33-16-26(19-49(33)41(51)22-11-12-22)52-20-24-6-2-3-10-31(24)44)50(39-25-15-32(39)47-18-25)40(28)29-14-23(7-5-13-46)35(37(45)38(29)48-21)27-8-4-9-30(42)36(27)43/h2-4,6,8-10,14,17,22,25-26,32-33,39,47H,5,7,11-12,15-16,18-20H2,1H3/t25-,26+,32-,33-,39+/m1/s1
• InChIKey: DVEXQUCTKZOFAG-QPGJBVAZSA-N
• XLogP: 9.01
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.68
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520578) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)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([C@H]1C[C@H](OCc3ccccc3F)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2.

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

The InChIKey is DVEXQUCTKZOFAG-QPGJBVAZSA-N. The full InChI is InChI=1S/C41H37Cl2F2N5O2/c1-21-28-17-34(33-16-26(19-49(33)41(51)22-11-12-22)52-20-24-6-2-3-10-31(24)44)50(39-25-15-32(39)47-18-25)40(28)29-14-23(7-5-13-46)35(37(45)38(29)48-21)27-8-4-9-30(42)36(27)43/h2-4,6,8-10,14,17,22,25-26,32-33,39,47H,5,7,11-12,15-16,18-20H2,1H3/t25-,26+,32-,33-,39+/m1/s1.

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

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 740.68 g/mol, XLogP of 9.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[(2-fluorophenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).