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

C31H32ClF3N4O4S — CID 138610283

About 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610283) has the molecular formula C31H32ClF3N4O4S and a molecular weight of 649.14 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138610283
• Molecular Formula: C31H32ClF3N4O4S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.18
• IUPAC Name: 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: COC[C@@H]1CCCN1C1CC(Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)C1
• InChI: InChI=1S/C31H32ClF3N4O4S/c1-18-10-19(32)11-25(28(18)43-22-12-21(13-22)38-8-3-4-20(38)16-42-2)24-5-7-36-26-14-23(44-29(24)26)15-39-27(40)6-9-37(30(39)41)17-31(33,34)35/h5-7,9-11,14,20-22H,3-4,8,12-13,15-17H2,1-2H3/t20-,21?,22?/m0/s1
• InChIKey: SZVQTWXQDZUXIF-HWELCPFYSA-N
• XLogP: 5.88
• TPSA: 78.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610283) is 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is COC[C@@H]1CCCN1C1CC(Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)C1.

What is the InChIKey of 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is SZVQTWXQDZUXIF-HWELCPFYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O4S/c1-18-10-19(32)11-25(28(18)43-22-12-21(13-22)38-8-3-4-20(38)16-42-2)24-5-7-36-26-14-23(44-29(24)26)15-39-27(40)6-9-37(30(39)41)17-31(33,34)35/h5-7,9-11,14,20-22H,3-4,8,12-13,15-17H2,1-2H3/t20-,21?,22?/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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 649.14 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclobutyl]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 138610283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).