ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

C24H20F3N5O5 — CID 136876633

About ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 136876633) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 136876633
• Molecular Formula: C24H20F3N5O5
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.14
• IUPAC Name: ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C24H20F3N5O5/c1-2-37-22(36)12-6-8-14(9-7-12)28-20(34)16-11-17(33)30-19-18(16)21(35)32-23(31-19)29-15-5-3-4-13(10-15)24(25,26)27/h3-10,16H,2,11H2,1H3,(H,28,34)(H3,29,30,31,32,33,35)/t16-/m0/s1
• InChIKey: RHMOFIWXDALXEX-INIZCTEOSA-N
• XLogP: 3.77
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (CID 136876633) is ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1.

What is the InChIKey of ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

The InChIKey is RHMOFIWXDALXEX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-2-37-22(36)12-6-8-14(9-7-12)28-20(34)16-11-17(33)30-19-18(16)21(35)32-23(31-19)29-15-5-3-4-13(10-15)24(25,26)27/h3-10,16H,2,11H2,1H3,(H,28,34)(H3,29,30,31,32,33,35)/t16-/m0/s1.

What are the key properties of ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 515.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 136876633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).