ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C32H36F4N4O5S — CID 143164801

About ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 143164801) has the molecular formula C32H36F4N4O5S and a molecular weight of 664.72 g/mol. Its IUPAC name is ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 143164801
• Molecular Formula: C32H36F4N4O5S
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.23
• IUPAC Name: ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC.CCOc1ccc(-n2c(C(C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C30H30F4N4O5S.C2H6/c1-4-43-22-11-9-21(10-12-22)38-28(36-27-23(29(38)40)7-6-14-35-27)19(3)37(15-16-44(41,42)5-2)26(39)18-20-8-13-25(31)24(17-20)30(32,33)34;1-2/h6-14,17,19H,4-5,15-16,18H2,1-3H3;1-2H3
• InChIKey: NGBIQMISFCJMNX-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 143164801) is ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CC.CCOc1ccc(-n2c(C(C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1.

What is the InChIKey of ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is NGBIQMISFCJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O5S.C2H6/c1-4-43-22-11-9-21(10-12-22)38-28(36-27-23(29(38)40)7-6-14-35-27)19(3)37(15-16-44(41,42)5-2)26(39)18-20-8-13-25(31)24(17-20)30(32,33)34;1-2/h6-14,17,19H,4-5,15-16,18H2,1-3H3;1-2H3.

What are the key properties of ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 664.72 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 143164801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).