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

C26H24ClF3N4O3S — CID 138609706

IUPAC3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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]1CNC[C@H]1C
InChIInChI=1S/C26H24ClF3N4O3S/c1-14-7-16(27)8-19(23(14)37-21-11-31-10-15(21)2)18-3-5-32-20-9-17(38-24(18)20)12-34-22(35)4-6-33(25(34)36)13-26(28,29)30/h3-9,15,21,31H,10-13H2,1-2H3/t15-,21-/m1/s1
InChIKeyABUKHXXCVRHAAI-QVKFZJNVSA-N
MW565.02 g/mol
LogP4.85
Rot. Bonds6

About 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609706) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609706
Molecular FormulaC26H24ClF3N4O3S
Molecular Weight565.02 g/mol
Exact Mass564.12
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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]1CNC[C@H]1C
InChIInChI=1S/C26H24ClF3N4O3S/c1-14-7-16(27)8-19(23(14)37-21-11-31-10-15(21)2)18-3-5-32-20-9-17(38-24(18)20)12-34-22(35)4-6-33(25(34)36)13-26(28,29)30/h3-9,15,21,31H,10-13H2,1-2H3/t15-,21-/m1/s1
InChIKeyABUKHXXCVRHAAI-QVKFZJNVSA-N
XLogP4.85
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609706) is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-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]1CNC[C@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is ABUKHXXCVRHAAI-QVKFZJNVSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c1-14-7-16(27)8-19(23(14)37-21-11-31-10-15(21)2)18-3-5-32-20-9-17(38-24(18)20)12-34-22(35)4-6-33(25(34)36)13-26(28,29)30/h3-9,15,21,31H,10-13H2,1-2H3/t15-,21-/m1/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-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-[(3S,4R)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 565.02 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).