2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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

C43H40Cl2F4N6O2 — CID 177139562

IUPAC2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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
SMILESC1NC2CC1C2.Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5cccc(OC(F)(F)F)c5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C38H31Cl2F4N5O2.C5H9N/c1-19-27-16-30(47-34(27)28-14-21(5-4-12-45)31(33(41)35(28)46-19)26-8-3-9-29(39)32(26)40)36-22-13-24(49(36)37(50)20-10-11-20)18-48(17-22)23-6-2-7-25(15-23)51-38(42,43)44;1-4-2-5(1)6-3-4/h2-3,6-9,14-16,20,22,24,36,47H,4-5,10-11,13,17-18H2,1H3;4-6H,1-3H2
InChIKeyDTPDFLLVXMYNBT-UHFFFAOYSA-N
MW819.73 g/mol
LogP10.05
Rot. Bonds7

About 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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-[3-(trifluoromethoxy)phenyl]-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 177139562) has the molecular formula C43H40Cl2F4N6O2 and a molecular weight of 819.73 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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 Name2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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 CID177139562
Molecular FormulaC43H40Cl2F4N6O2
Molecular Weight819.73 g/mol
Exact Mass818.25
IUPAC Name2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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
SMILESC1NC2CC1C2.Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5cccc(OC(F)(F)F)c5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C38H31Cl2F4N5O2.C5H9N/c1-19-27-16-30(47-34(27)28-14-21(5-4-12-45)31(33(41)35(28)46-19)26-8-3-9-29(39)32(26)40)36-22-13-24(49(36)37(50)20-10-11-20)18-48(17-22)23-6-2-7-25(15-23)51-38(42,43)44;1-4-2-5(1)6-3-4/h2-3,6-9,14-16,20,22,24,36,47H,4-5,10-11,13,17-18H2,1H3;4-6H,1-3H2
InChIKeyDTPDFLLVXMYNBT-UHFFFAOYSA-N
XLogP10.05
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.73
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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-[3-(trifluoromethoxy)phenyl]-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 177139562) is 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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-[3-(trifluoromethoxy)phenyl]-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-[3-(trifluoromethoxy)phenyl]-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.Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5cccc(OC(F)(F)F)c5)C4)N3C(=O)C3CC3)cc12.
What is the InChIKey of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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 DTPDFLLVXMYNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl2F4N5O2.C5H9N/c1-19-27-16-30(47-34(27)28-14-21(5-4-12-45)31(33(41)35(28)46-19)26-8-3-9-29(39)32(26)40)36-22-13-24(49(36)37(50)20-10-11-20)18-48(17-22)23-6-2-7-25(15-23)51-38(42,43)44;1-4-2-5(1)6-3-4/h2-3,6-9,14-16,20,22,24,36,47H,4-5,10-11,13,17-18H2,1H3;4-6H,1-3H2.
What are the key properties of 2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-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-[3-(trifluoromethoxy)phenyl]-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 819.73 g/mol, XLogP of 10.05, 7 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-[3-(trifluoromethoxy)phenyl]-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 177139562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).