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

C26H23ClF4N4O3S — CID 138609726

About 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-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)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609726) has the molecular formula C26H23ClF4N4O3S and a molecular weight of 583.01 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609726
• Molecular Formula: C26H23ClF4N4O3S
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.11
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)c(F)cn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CCCNC1
• InChI: InChI=1S/C26H23ClF4N4O3S/c1-14-7-15(27)8-19(22(14)38-16-3-2-5-32-10-16)18-4-6-33-21-9-17(39-23(18)21)11-35-24(36)20(28)12-34(25(35)37)13-26(29,30)31/h4,6-9,12,16,32H,2-3,5,10-11,13H2,1H3/t16-/m0/s1
• InChIKey: QEYGIKUCRCMNIW-INIZCTEOSA-N
• XLogP: 5.13
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-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)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609726) is 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-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)-piperidin-3-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)-piperidin-3-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]1CCCNC1.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is QEYGIKUCRCMNIW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23ClF4N4O3S/c1-14-7-15(27)8-19(22(14)38-16-3-2-5-32-10-16)18-4-6-33-21-9-17(39-23(18)21)11-35-24(36)20(28)12-34(25(35)37)13-26(29,30)31/h4,6-9,12,16,32H,2-3,5,10-11,13H2,1H3/t16-/m0/s1.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-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)-piperidin-3-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 583.01 g/mol, XLogP of 5.13, 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)-piperidin-3-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 138609726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).