N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C31H29F4N5O5S — CID 45486557

About N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486557) has the molecular formula C31H29F4N5O5S and a molecular weight of 659.66 g/mol. Its IUPAC name is N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 45486557
• Molecular Formula: C31H29F4N5O5S
• Molecular Weight: 659.66 g/mol
• Exact Mass: 659.18
• IUPAC Name: N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc2n1
• InChI: InChI=1S/C31H29F4N5O5S/c1-4-45-26-13-11-23-28(37-26)38-29(40(30(23)42)22-9-6-20(18-36)7-10-22)19(3)39(14-15-46(43,44)5-2)27(41)17-21-8-12-25(32)24(16-21)31(33,34)35/h6-13,16,19H,4-5,14-15,17H2,1-3H3
• InChIKey: MQFMZGMJGGGIRM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 135.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 45486557) is N-[1-[3-(4-cyanophenyl)-7-ethoxy-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 N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc2n1.

What is the InChIKey of N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MQFMZGMJGGGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O5S/c1-4-45-26-13-11-23-28(37-26)38-29(40(30(23)42)22-9-6-20(18-36)7-10-22)19(3)39(14-15-46(43,44)5-2)27(41)17-21-8-12-25(32)24(16-21)31(33,34)35/h6-13,16,19H,4-5,14-15,17H2,1-3H3.

What are the key properties of N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 659.66 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-cyanophenyl)-7-ethoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).