2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C42H41Cl2F2N7O — CID 177139616

About 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 177139616) has the molecular formula C42H41Cl2F2N7O and a molecular weight of 768.74 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 177139616
• Molecular Formula: C42H41Cl2F2N7O
• Molecular Weight: 768.74 g/mol
• Exact Mass: 767.27
• IUPAC Name: 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: C1NC2CC1C2.Cc1cc(N2CC3CC(C2)N(C(=O)C2CC2)C3c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]2)cc(F)n1
• InChI: InChI=1S/C37H32Cl2F2N6O.C5H9N/c1-18-11-23(14-30(40)43-18)46-16-22-12-24(17-46)47(37(48)20-8-9-20)36(22)29-15-26-19(2)44-35-27(34(26)45-29)13-21(5-4-10-42)31(33(35)41)25-6-3-7-28(38)32(25)39;1-4-2-5(1)6-3-4/h3,6-7,11,13-15,20,22,24,36,45H,4-5,8-9,12,16-17H2,1-2H3;4-6H,1-3H2
• InChIKey: SUENPOBJNXASJT-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.74
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 177139616) is 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

What is the SMILES notation for 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is C1NC2CC1C2.Cc1cc(N2CC3CC(C2)N(C(=O)C2CC2)C3c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]2)cc(F)n1.

What is the InChIKey of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is SUENPOBJNXASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl2F2N6O.C5H9N/c1-18-11-23(14-30(40)43-18)46-16-22-12-24(17-46)47(37(48)20-8-9-20)36(22)29-15-26-19(2)44-35-27(34(26)45-29)13-21(5-4-10-42)31(33(35)41)25-6-3-7-28(38)32(25)39;1-4-2-5(1)6-3-4/h3,6-7,11,13-15,20,22,24,36,45H,4-5,8-9,12,16-17H2,1-2H3;4-6H,1-3H2.

What are the key properties of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 768.74 g/mol, XLogP of 8.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 177139616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).