N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

C31H24F3N5O4 — CID 153260652

About N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 153260652) has the molecular formula C31H24F3N5O4 and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 153260652
• Molecular Formula: C31H24F3N5O4
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.18
• IUPAC Name: N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC(c1nc2ncccc2c(=O)n1-c1ccc(C=O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C31H24F3N5O4/c1-20(29-37-28-26(5-3-15-36-28)30(42)39(29)24-10-6-22(19-40)7-11-24)38(18-23-4-2-14-35-17-23)27(41)16-21-8-12-25(13-9-21)43-31(32,33)34/h2-15,17,19-20H,16,18H2,1H3
• InChIKey: WVDYQCYVMFNPJV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 153260652) is N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is CC(c1nc2ncccc2c(=O)n1-c1ccc(C=O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is WVDYQCYVMFNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O4/c1-20(29-37-28-26(5-3-15-36-28)30(42)39(29)24-10-6-22(19-40)7-11-24)38(18-23-4-2-14-35-17-23)27(41)16-21-8-12-25(13-9-21)43-31(32,33)34/h2-15,17,19-20H,16,18H2,1H3.

What are the key properties of N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?

N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 587.56 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 153260652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).