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

C39H35Cl2F4N7O2 — CID 172521019

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OCc3ccnn3C(F)(F)F)CN1C(=O)C1CC1)n2C1C2CNC1C2
InChIInChI=1S/C39H35Cl2F4N7O2/c1-19-26-15-31(30-14-24(17-50(30)38(53)20-7-8-20)54-18-23-9-11-48-52(23)39(43,44)45)51(36-22-13-29(36)47-16-22)37(26)27-12-21(4-3-10-46)32(34(42)35(27)49-19)25-5-2-6-28(40)33(25)41/h2,5-6,9,11-12,15,20,22,24,29-30,36,47H,3-4,7-8,13-14,16-18H2,1H3
InChIKeySXHWZMCRJKLMDX-UHFFFAOYSA-N
MW780.65 g/mol
LogP8.54
Rot. Bonds9

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

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172521019) has the molecular formula C39H35Cl2F4N7O2 and a molecular weight of 780.65 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172521019
Molecular FormulaC39H35Cl2F4N7O2
Molecular Weight780.65 g/mol
Exact Mass779.22
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OCc3ccnn3C(F)(F)F)CN1C(=O)C1CC1)n2C1C2CNC1C2
InChIInChI=1S/C39H35Cl2F4N7O2/c1-19-26-15-31(30-14-24(17-50(30)38(53)20-7-8-20)54-18-23-9-11-48-52(23)39(43,44)45)51(36-22-13-29(36)47-16-22)37(26)27-12-21(4-3-10-46)32(34(42)35(27)49-19)25-5-2-6-28(40)33(25)41/h2,5-6,9,11-12,15,20,22,24,29-30,36,47H,3-4,7-8,13-14,16-18H2,1H3
InChIKeySXHWZMCRJKLMDX-UHFFFAOYSA-N
XLogP8.54
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.65
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]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-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172521019) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]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-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]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-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]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(C1CC(OCc3ccnn3C(F)(F)F)CN1C(=O)C1CC1)n2C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is SXHWZMCRJKLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35Cl2F4N7O2/c1-19-26-15-31(30-14-24(17-50(30)38(53)20-7-8-20)54-18-23-9-11-48-52(23)39(43,44)45)51(36-22-13-29(36)47-16-22)37(26)27-12-21(4-3-10-46)32(34(42)35(27)49-19)25-5-2-6-28(40)33(25)41/h2,5-6,9,11-12,15,20,22,24,29-30,36,47H,3-4,7-8,13-14,16-18H2,1H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 780.65 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172521019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).