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

C29H25F4N5O4 — CID 58796916

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

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 58796916) has the molecular formula C29H25F4N5O4 and a molecular weight of 583.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 58796916
• Molecular Formula: C29H25F4N5O4
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.18
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: COC(CN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)OC
• InChI: InChI=1S/C29H25F4N5O4/c1-17(27-36-26-21(5-4-12-35-26)28(40)38(27)20-9-6-18(15-34)7-10-20)37(16-25(41-2)42-3)24(39)14-19-8-11-23(30)22(13-19)29(31,32)33/h4-13,17,25H,14,16H2,1-3H3/t17-/m1/s1
• InChIKey: JFIWJJRIOJQNRW-QGZVFWFLSA-N
• XLogP: 4.56
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 58796916) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is COC(CN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)OC.

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

The InChIKey is JFIWJJRIOJQNRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25F4N5O4/c1-17(27-36-26-21(5-4-12-35-26)28(40)38(27)20-9-6-18(15-34)7-10-20)37(16-25(41-2)42-3)24(39)14-19-8-11-23(30)22(13-19)29(31,32)33/h4-13,17,25H,14,16H2,1-3H3/t17-/m1/s1.

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

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 583.54 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2,2-dimethoxyethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58796916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).