2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile

C35H28Cl2FN7OS — CID 177139535

IUPAC2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5nc(C#N)cs5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C35H28Cl2FN7OS/c1-17-24-12-27(33-20-10-22(45(33)34(46)18-7-8-18)15-44(14-20)35-42-21(13-40)16-47-35)43-31(24)25-11-19(4-3-9-39)28(30(38)32(25)41-17)23-5-2-6-26(36)29(23)37/h2,5-6,11-12,16,18,20,22,33,43H,3-4,7-8,10,14-15H2,1H3
InChIKeyPWGFMMBHXSLDKM-UHFFFAOYSA-N
MW684.63 g/mol
LogP8.11
Rot. Bonds6

About 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile

2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 177139535) has the molecular formula C35H28Cl2FN7OS and a molecular weight of 684.63 g/mol. Its IUPAC name is 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile
PubChem CID177139535
Molecular FormulaC35H28Cl2FN7OS
Molecular Weight684.63 g/mol
Exact Mass683.14
IUPAC Name2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5nc(C#N)cs5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C35H28Cl2FN7OS/c1-17-24-12-27(33-20-10-22(45(33)34(46)18-7-8-18)15-44(14-20)35-42-21(13-40)16-47-35)43-31(24)25-11-19(4-3-9-39)28(30(38)32(25)41-17)23-5-2-6-26(36)29(23)37/h2,5-6,11-12,16,18,20,22,33,43H,3-4,7-8,10,14-15H2,1H3
InChIKeyPWGFMMBHXSLDKM-UHFFFAOYSA-N
XLogP8.11
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.63
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile (CID 177139535) is 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5nc(C#N)cs5)C4)N3C(=O)C3CC3)cc12.
What is the InChIKey of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is PWGFMMBHXSLDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2FN7OS/c1-17-24-12-27(33-20-10-22(45(33)34(46)18-7-8-18)15-44(14-20)35-42-21(13-40)16-47-35)43-31(24)25-11-19(4-3-9-39)28(30(38)32(25)41-17)23-5-2-6-26(36)29(23)37/h2,5-6,11-12,16,18,20,22,33,43H,3-4,7-8,10,14-15H2,1H3.
What are the key properties of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile?
2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 684.63 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 177139535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).