3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C34H31Cl2F3N6O — CID 168734463

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 168734463) has the molecular formula C34H31Cl2F3N6O and a molecular weight of 670.58 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 168734463
• Molecular Formula: C34H31Cl2F3N6O
• Molecular Weight: 670.58 g/mol
• Exact Mass: 669.21
• IUPAC Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: [2H]C([2H])([2H])c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)N1CC(F)(F)C1)n2[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C34H31Cl2F3N6O/c1-17-21-13-26(25-8-4-10-44(25)33(46)43-15-34(38,39)16-43)45(31-19-12-24(31)41-14-19)32(21)22-11-18(5-3-9-40)27(29(37)30(22)42-17)20-6-2-7-23(35)28(20)36/h2,6-7,11,13,19,24-25,31,41H,3-5,8,10,12,14-16H2,1H3/t19-,24-,25-,31+/m1/s1/i1D3
• InChIKey: BWWSLLSGHOEXTO-GZAIUTSSSA-N
• XLogP: 7.81
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.58
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 168734463) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[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]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is [2H]C([2H])([2H])c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)N1CC(F)(F)C1)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]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is BWWSLLSGHOEXTO-GZAIUTSSSA-N. The full InChI is InChI=1S/C34H31Cl2F3N6O/c1-17-21-13-26(25-8-4-10-44(25)33(46)43-15-34(38,39)16-43)45(31-19-12-24(31)41-14-19)32(21)22-11-18(5-3-9-40)27(29(37)30(22)42-17)20-6-2-7-23(35)28(20)36/h2,6-7,11,13,19,24-25,31,41H,3-5,8,10,12,14-16H2,1H3/t19-,24-,25-,31+/m1/s1/i1D3.

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

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 670.58 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 168734463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).