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

C30H27F4N5O5S — CID 45486556

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

N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486556) has the molecular formula C30H27F4N5O5S and a molecular weight of 645.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 45486556
• Molecular Formula: C30H27F4N5O5S
• Molecular Weight: 645.64 g/mol
• Exact Mass: 645.17
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(OC)ccc2c(=O)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C30H27F4N5O5S/c1-4-45(42,43)14-13-38(26(40)16-20-7-11-24(31)23(15-20)30(32,33)34)18(2)28-37-27-22(10-12-25(36-27)44-3)29(41)39(28)21-8-5-19(17-35)6-9-21/h5-12,15,18H,4,13-14,16H2,1-3H3/t18-/m1/s1
• InChIKey: KRTQNBZBSWDMCW-GOSISDBHSA-N
• XLogP: 4.39
• TPSA: 135.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 45486556) is N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-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-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(OC)ccc2c(=O)n1-c1ccc(C#N)cc1.

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

The InChIKey is KRTQNBZBSWDMCW-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27F4N5O5S/c1-4-45(42,43)14-13-38(26(40)16-20-7-11-24(31)23(15-20)30(32,33)34)18(2)28-37-27-22(10-12-25(36-27)44-3)29(41)39(28)21-8-5-19(17-35)6-9-21/h5-12,15,18H,4,13-14,16H2,1-3H3/t18-/m1/s1.

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

N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 645.64 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).