N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

C₃₀H₃₀ClF₃N₈O₅ — CID 172629733

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629733) has the molecular formula C₃₀H₃₀ClF₃N₈O₅ and a molecular weight of 675.07 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• PubChem CID: 172629733
• Molecular Formula: C₃₀H₃₀ClF₃N₈O₅
• Molecular Weight: 675.07 g/mol
• Exact Mass: 674.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(CCO)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C30H30ClF3N8O5/c1-3-21-25(40-7-9-41(10-8-40)29(47)24-26(45)16(2)36-15-37-24)27(46)23-28(35-13-18(38-23)6-11-43)42(21)14-22(44)39-20-5-4-17(12-19(20)31)30(32,33)34/h4-5,12-13,15,43,45H,3,6-11,14H2,1-2H3,(H,39,44)
• InChIKey: IYWLOZQZVSBUNX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 166.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.07
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629733) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(CCO)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?

The InChIKey is IYWLOZQZVSBUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N8O5/c1-3-21-25(40-7-9-41(10-8-40)29(47)24-26(45)16(2)36-15-37-24)27(46)23-28(35-13-18(38-23)6-11-43)42(21)14-22(44)39-20-5-4-17(12-19(20)31)30(32,33)34/h4-5,12-13,15,43,45H,3,6-11,14H2,1-2H3,(H,39,44).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 675.07 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172629733 — identifiers, structure, computed properties (public domain)

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