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

C27H25ClF4N4O3S — CID 138609738

IUPAC3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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)c1OC1CNCC[C@@]1(C)F
InChIInChI=1S/C27H25ClF4N4O3S/c1-15-9-16(28)10-19(23(15)39-21-12-33-7-5-26(21,2)29)18-3-6-34-20-11-17(40-24(18)20)13-36-22(37)4-8-35(25(36)38)14-27(30,31)32/h3-4,6,8-11,21,33H,5,7,12-14H2,1-2H3/t21?,26-/m1/s1
InChIKeyJEOUROTVCZXYDW-ZTDHTWSHSA-N
MW597.03 g/mol
LogP5.33
Rot. Bonds6

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

3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609738) has the molecular formula C27H25ClF4N4O3S and a molecular weight of 597.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609738
Molecular FormulaC27H25ClF4N4O3S
Molecular Weight597.03 g/mol
Exact Mass596.13
IUPAC Name3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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)c1OC1CNCC[C@@]1(C)F
InChIInChI=1S/C27H25ClF4N4O3S/c1-15-9-16(28)10-19(23(15)39-21-12-33-7-5-26(21,2)29)18-3-6-34-20-11-17(40-24(18)20)13-36-22(37)4-8-35(25(36)38)14-27(30,31)32/h3-4,6,8-11,21,33H,5,7,12-14H2,1-2H3/t21?,26-/m1/s1
InChIKeyJEOUROTVCZXYDW-ZTDHTWSHSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609738) is 3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-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)c1OC1CNCC[C@@]1(C)F.
What is the InChIKey of 3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is JEOUROTVCZXYDW-ZTDHTWSHSA-N. The full InChI is InChI=1S/C27H25ClF4N4O3S/c1-15-9-16(28)10-19(23(15)39-21-12-33-7-5-26(21,2)29)18-3-6-34-20-11-17(40-24(18)20)13-36-22(37)4-8-35(25(36)38)14-27(30,31)32/h3-4,6,8-11,21,33H,5,7,12-14H2,1-2H3/t21?,26-/m1/s1.
What are the key properties of 3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[5-chloro-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 597.03 g/mol, XLogP of 5.33, 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-2-[(4R)-4-fluoro-4-methylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).