(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C37H40ClF2N5O4SSi — CID 174048583

IUPAC(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(-c3cccc(F)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)OCC[Si](C)(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C37H40ClF2N5O4SSi/c1-50-35-24-18-27(26-11-7-13-43(26)37(48)49-14-15-51(2,3)4)45(33-21-17-28(33)44(19-21)36(46)47)34(24)23-16-20(8-6-12-41)29(31(40)32(23)42-35)22-9-5-10-25(39)30(22)38/h5,9-10,16,18,21,26,28,33H,6-8,11,13-15,17,19H2,1-4H3,(H,46,47)/t21-,26-,28-,33+/m1/s1
InChIKeyCPJBDJGQRYDDES-HYSDSFFHSA-N
MW752.36 g/mol
LogP9.50
Rot. Bonds9

About (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174048583) has the molecular formula C37H40ClF2N5O4SSi and a molecular weight of 752.36 g/mol. Its IUPAC name is (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID174048583
Molecular FormulaC37H40ClF2N5O4SSi
Molecular Weight752.36 g/mol
Exact Mass751.22
IUPAC Name(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(-c3cccc(F)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)OCC[Si](C)(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C37H40ClF2N5O4SSi/c1-50-35-24-18-27(26-11-7-13-43(26)37(48)49-14-15-51(2,3)4)45(33-21-17-28(33)44(19-21)36(46)47)34(24)23-16-20(8-6-12-41)29(31(40)32(23)42-35)22-9-5-10-25(39)30(22)38/h5,9-10,16,18,21,26,28,33H,6-8,11,13-15,17,19H2,1-4H3,(H,46,47)/t21-,26-,28-,33+/m1/s1
InChIKeyCPJBDJGQRYDDES-HYSDSFFHSA-N
XLogP9.50
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.36
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid 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 (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174048583) is (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CSc1nc2c(F)c(-c3cccc(F)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CCCN1C(=O)OCC[Si](C)(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2.
What is the InChIKey of (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is CPJBDJGQRYDDES-HYSDSFFHSA-N. The full InChI is InChI=1S/C37H40ClF2N5O4SSi/c1-50-35-24-18-27(26-11-7-13-43(26)37(48)49-14-15-51(2,3)4)45(33-21-17-28(33)44(19-21)36(46)47)34(24)23-16-20(8-6-12-41)29(31(40)32(23)42-35)22-9-5-10-25(39)30(22)38/h5,9-10,16,18,21,26,28,33H,6-8,11,13-15,17,19H2,1-4H3,(H,46,47)/t21-,26-,28-,33+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 752.36 g/mol, XLogP of 9.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174048583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).