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

C27H25ClF4N4O3S — CID 138609768

IUPAC3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)c(F)cn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIInChI=1S/C27H25ClF4N4O3S/c1-14-7-16(28)8-19(23(14)39-22-4-5-33-10-15(22)2)18-3-6-34-21-9-17(40-24(18)21)11-36-25(37)20(29)12-35(26(36)38)13-27(30,31)32/h3,6-9,12,15,22,33H,4-5,10-11,13H2,1-2H3/t15-,22+/m0/s1
InChIKeyMPJMYGGCKJDYSS-OYHNWAKOSA-N
MW597.03 g/mol
LogP5.38
Rot. Bonds6

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

3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609768) has the molecular formula C27H25ClF4N4O3S and a molecular weight of 597.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609768
Molecular FormulaC27H25ClF4N4O3S
Molecular Weight597.03 g/mol
Exact Mass596.13
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)c(F)cn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIInChI=1S/C27H25ClF4N4O3S/c1-14-7-16(28)8-19(23(14)39-22-4-5-33-10-15(22)2)18-3-6-34-21-9-17(40-24(18)21)11-36-25(37)20(29)12-35(26(36)38)13-27(30,31)32/h3,6-9,12,15,22,33H,4-5,10-11,13H2,1-2H3/t15-,22+/m0/s1
InChIKeyMPJMYGGCKJDYSS-OYHNWAKOSA-N
XLogP5.38
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-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)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609768) is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)c(F)cn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is MPJMYGGCKJDYSS-OYHNWAKOSA-N. The full InChI is InChI=1S/C27H25ClF4N4O3S/c1-14-7-16(28)8-19(23(14)39-22-4-5-33-10-15(22)2)18-3-6-34-21-9-17(40-24(18)21)11-36-25(37)20(29)12-35(26(36)38)13-27(30,31)32/h3,6-9,12,15,22,33H,4-5,10-11,13H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 597.03 g/mol, XLogP of 5.38, 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)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).