3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C31H32ClF3N4O4S — CID 138609912

IUPAC3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]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]1CCN(C2CCOC2)C[C@H]1C
InChIInChI=1S/C31H32ClF3N4O4S/c1-18-11-20(32)12-24(28(18)43-26-4-8-37(14-19(26)2)21-6-10-42-16-21)23-3-7-36-25-13-22(44-29(23)25)15-39-27(40)5-9-38(30(39)41)17-31(33,34)35/h3,5,7,9,11-13,19,21,26H,4,6,8,10,14-17H2,1-2H3/t19-,21?,26-/m1/s1
InChIKeyGPTXHOHMNRMYSQ-TUKXDAAISA-N
MW649.14 g/mol
LogP5.74
Rot. Bonds7

About 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609912) has the molecular formula C31H32ClF3N4O4S and a molecular weight of 649.14 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609912
Molecular FormulaC31H32ClF3N4O4S
Molecular Weight649.14 g/mol
Exact Mass648.18
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]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]1CCN(C2CCOC2)C[C@H]1C
InChIInChI=1S/C31H32ClF3N4O4S/c1-18-11-20(32)12-24(28(18)43-26-4-8-37(14-19(26)2)21-6-10-42-16-21)23-3-7-36-25-13-22(44-29(23)25)15-39-27(40)5-9-38(30(39)41)17-31(33,34)35/h3,5,7,9,11-13,19,21,26H,4,6,8,10,14-17H2,1-2H3/t19-,21?,26-/m1/s1
InChIKeyGPTXHOHMNRMYSQ-TUKXDAAISA-N
XLogP5.74
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609912) is 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]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-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]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]1CCN(C2CCOC2)C[C@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is GPTXHOHMNRMYSQ-TUKXDAAISA-N. The full InChI is InChI=1S/C31H32ClF3N4O4S/c1-18-11-20(32)12-24(28(18)43-26-4-8-37(14-19(26)2)21-6-10-42-16-21)23-3-7-36-25-13-22(44-29(23)25)15-39-27(40)5-9-38(30(39)41)17-31(33,34)35/h3,5,7,9,11-13,19,21,26H,4,6,8,10,14-17H2,1-2H3/t19-,21?,26-/m1/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 649.14 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-3-methyl-1-(oxolan-3-yl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).