3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C27H24ClF3N4O3S — CID 138610353

IUPAC3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CN2CC[C@@H]1C2
InChIInChI=1S/C27H24ClF3N4O3S/c1-15-8-17(28)9-20(24(15)38-22-13-33-6-3-16(22)11-33)19-2-5-32-21-10-18(39-25(19)21)12-35-23(36)4-7-34(26(35)37)14-27(29,30)31/h2,4-5,7-10,16,22H,3,6,11-14H2,1H3/t16-,22-/m1/s1
InChIKeyQSIZBGNLWAPCDQ-OPAMFIHVSA-N
MW577.03 g/mol
LogP4.94
Rot. Bonds6

About 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610353) has the molecular formula C27H24ClF3N4O3S and a molecular weight of 577.03 g/mol. Its IUPAC name is 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610353
Molecular FormulaC27H24ClF3N4O3S
Molecular Weight577.03 g/mol
Exact Mass576.12
IUPAC Name3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CN2CC[C@@H]1C2
InChIInChI=1S/C27H24ClF3N4O3S/c1-15-8-17(28)9-20(24(15)38-22-13-33-6-3-16(22)11-33)19-2-5-32-21-10-18(39-25(19)21)12-35-23(36)4-7-34(26(35)37)14-27(29,30)31/h2,4-5,7-10,16,22H,3,6,11-14H2,1H3/t16-,22-/m1/s1
InChIKeyQSIZBGNLWAPCDQ-OPAMFIHVSA-N
XLogP4.94
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.03
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
CID 138610287
3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138609936
3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 138610213
1-[[7-(5-Chloro-3-methyl-2-piperidin-4-yloxyphenyl)thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138609780
1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138609916
1-[[7-[2-(3-Aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138609999
1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138610177
1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138610279
3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138610344
1-[[7-[5-Chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138610564
3-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrimidin-4-one
CID 156009874
1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one
CID 156017229

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610353) is 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CN2CC[C@@H]1C2.
What is the InChIKey of 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is QSIZBGNLWAPCDQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3S/c1-15-8-17(28)9-20(24(15)38-22-13-33-6-3-16(22)11-33)19-2-5-32-21-10-18(39-25(19)21)12-35-23(36)4-7-34(26(35)37)14-27(29,30)31/h2,4-5,7-10,16,22H,3,6,11-14H2,1H3/t16-,22-/m1/s1.
What are the key properties of 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 577.03 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-[[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138610353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).