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

C26H24ClF3N4O4S — CID 138610261

About 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610261) has the molecular formula C26H24ClF3N4O4S and a molecular weight of 581.02 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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 Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138610261
• Molecular Formula: C26H24ClF3N4O4S
• Molecular Weight: 581.02 g/mol
• Exact Mass: 580.12
• IUPAC Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: CO[C@H]1CNC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc12
• InChI: InChI=1S/C26H24ClF3N4O4S/c1-14-7-15(27)8-18(23(14)38-21-11-31-10-20(21)37-2)17-3-5-32-19-9-16(39-24(17)19)12-34-22(35)4-6-33(25(34)36)13-26(28,29)30/h3-9,20-21,31H,10-13H2,1-2H3/t20-,21+/m0/s1
• InChIKey: VZMOVSOJFBULHT-LEWJYISDSA-N
• XLogP: 4.22
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.02
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610261) is 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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-[(3R,4S)-4-methoxypyrrolidin-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-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is CO[C@H]1CNC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc12.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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 VZMOVSOJFBULHT-LEWJYISDSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4S/c1-14-7-15(27)8-18(23(14)38-21-11-31-10-20(21)37-2)17-3-5-32-19-9-16(39-24(17)19)12-34-22(35)4-6-33(25(34)36)13-26(28,29)30/h3-9,20-21,31H,10-13H2,1-2H3/t20-,21+/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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-[(3R,4S)-4-methoxypyrrolidin-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 581.02 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-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 138610261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).