3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C27H26ClF3N4O3S — CID 138610474

About 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610474) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138610474
• Molecular Formula: C27H26ClF3N4O3S
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.14
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CC[C@H](C)NC1
• InChI: InChI=1S/C27H26ClF3N4O3S/c1-15-9-17(28)10-21(24(15)38-18-4-3-16(2)33-12-18)20-5-7-32-22-11-19(39-25(20)22)13-35-23(36)6-8-34(26(35)37)14-27(29,30)31/h5-11,16,18,33H,3-4,12-14H2,1-2H3/t16-,18-/m0/s1
• InChIKey: UNNXFFVRNCDDNS-WMZOPIPTSA-N
• XLogP: 5.38
• 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	579.04
LogP ≤ 5	5.38
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,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610474) is 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-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]1CC[C@H](C)NC1.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is UNNXFFVRNCDDNS-WMZOPIPTSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c1-15-9-17(28)10-21(24(15)38-18-4-3-16(2)33-12-18)20-5-7-32-22-11-19(39-25(20)22)13-35-23(36)6-8-34(26(35)37)14-27(29,30)31/h5-11,16,18,33H,3-4,12-14H2,1-2H3/t16-,18-/m0/s1.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S,6S)-6-methylpiperidin-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,6S)-6-methylpiperidin-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 579.04 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,6S)-6-methylpiperidin-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 138610474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).