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

C31H29ClF3N5O4S — CID 138609815

About 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609815) has the molecular formula C31H29ClF3N5O4S and a molecular weight of 660.12 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609815
• Molecular Formula: C31H29ClF3N5O4S
• Molecular Weight: 660.12 g/mol
• Exact Mass: 659.16
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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]1CCN(Cc2cnoc2)C[C@@H]1C
• InChI: InChI=1S/C31H29ClF3N5O4S/c1-18-9-21(32)10-24(28(18)44-26-4-7-38(13-19(26)2)14-20-12-37-43-16-20)23-3-6-36-25-11-22(45-29(23)25)15-40-27(41)5-8-39(30(40)42)17-31(33,34)35/h3,5-6,8-12,16,19,26H,4,7,13-15,17H2,1-2H3/t19-,26+/m0/s1
• InChIKey: FTSNIBAEZATQIW-AFMDSPMNSA-N
• XLogP: 6.14
• TPSA: 95.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609815) is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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]1CCN(Cc2cnoc2)C[C@@H]1C.

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

The InChIKey is FTSNIBAEZATQIW-AFMDSPMNSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4S/c1-18-9-21(32)10-24(28(18)44-26-4-7-38(13-19(26)2)14-20-12-37-43-16-20)23-3-6-36-25-11-22(45-29(23)25)15-40-27(41)5-8-39(30(40)42)17-31(33,34)35/h3,5-6,8-12,16,19,26H,4,7,13-15,17H2,1-2H3/t19-,26+/m0/s1.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-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,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 660.12 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-(1,2-oxazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).