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

C31H37BrFN5O4SSi — CID 174048441

IUPAC(1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)c1C#C[C@H]1CCCN1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C31H37BrFN5O4SSi/c1-43-29-21(10-9-20-8-6-12-37(20)31(41)42-13-14-44(2,3)4)27(35-26-19-16-23(26)38(17-19)30(39)40)22-15-18(7-5-11-34)24(32)25(33)28(22)36-29/h15,19-20,23,26H,5-8,12-14,16-17H2,1-4H3,(H,35,36)(H,39,40)/t19-,20-,23-,26+/m1/s1
InChIKeyKMAJNSWSXCDDJP-HLFHMTEMSA-N
MW702.72 g/mol
LogP6.77
Rot. Bonds8

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

(1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174048441) has the molecular formula C31H37BrFN5O4SSi and a molecular weight of 702.72 g/mol. Its IUPAC name is (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID174048441
Molecular FormulaC31H37BrFN5O4SSi
Molecular Weight702.72 g/mol
Exact Mass701.15
IUPAC Name(1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)c1C#C[C@H]1CCCN1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C31H37BrFN5O4SSi/c1-43-29-21(10-9-20-8-6-12-37(20)31(41)42-13-14-44(2,3)4)27(35-26-19-16-23(26)38(17-19)30(39)40)22-15-18(7-5-11-34)24(32)25(33)28(22)36-29/h15,19-20,23,26H,5-8,12-14,16-17H2,1-4H3,(H,35,36)(H,39,40)/t19-,20-,23-,26+/m1/s1
InChIKeyKMAJNSWSXCDDJP-HLFHMTEMSA-N
XLogP6.77
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174048441) is (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)c1C#C[C@H]1CCCN1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is KMAJNSWSXCDDJP-HLFHMTEMSA-N. The full InChI is InChI=1S/C31H37BrFN5O4SSi/c1-43-29-21(10-9-20-8-6-12-37(20)31(41)42-13-14-44(2,3)4)27(35-26-19-16-23(26)38(17-19)30(39)40)22-15-18(7-5-11-34)24(32)25(33)28(22)36-29/h15,19-20,23,26H,5-8,12-14,16-17H2,1-4H3,(H,35,36)(H,39,40)/t19-,20-,23-,26+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 702.72 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174048441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).