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

C43H45Cl2FN8O — CID 172520411

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-1-yl]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-[4-(1-methylcyclohexyl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520411) has the molecular formula C43H45Cl2FN8O and a molecular weight of 779.79 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-[4-(1-methylcyclohexyl)triazol-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520411
• Molecular Formula: C43H45Cl2FN8O
• Molecular Weight: 779.79 g/mol
• Exact Mass: 778.31
• IUPAC Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-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([C@H]1C[C@H](n3cc(C4(C)CCCCC4)nn3)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C43H45Cl2FN8O/c1-23-29-19-34(33-18-27(21-52(33)42(55)24-11-12-24)53-22-35(50-51-53)43(2)13-4-3-5-14-43)54(40-26-17-32(40)48-20-26)41(29)30-16-25(8-7-15-47)36(38(46)39(30)49-23)28-9-6-10-31(44)37(28)45/h6,9-10,16,19,22,24,26-27,32-33,40,48H,3-5,7-8,11-14,17-18,20-21H2,1-2H3/t26-,27+,32-,33-,40+/m1/s1
• InChIKey: MCQFXAKRQFQDJY-JDBQPMIMSA-N
• XLogP: 9.34
• TPSA: 104.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.79
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-(1-methylcyclohexyl)triazol-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520411) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[4-(1-methylcyclohexyl)triazol-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([C@H]1C[C@H](n3cc(C4(C)CCCCC4)nn3)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-[4-(1-methylcyclohexyl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is MCQFXAKRQFQDJY-JDBQPMIMSA-N. The full InChI is InChI=1S/C43H45Cl2FN8O/c1-23-29-19-34(33-18-27(21-52(33)42(55)24-11-12-24)53-22-35(50-51-53)43(2)13-4-3-5-14-43)54(40-26-17-32(40)48-20-26)41(29)30-16-25(8-7-15-47)36(38(46)39(30)49-23)28-9-6-10-31(44)37(28)45/h6,9-10,16,19,22,24,26-27,32-33,40,48H,3-5,7-8,11-14,17-18,20-21H2,1-2H3/t26-,27+,32-,33-,40+/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-[4-(1-methylcyclohexyl)triazol-1-yl]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-[4-(1-methylcyclohexyl)triazol-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 779.79 g/mol, XLogP of 9.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(1-methylcyclohexyl)triazol-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 172520411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).