2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

C33H37F4N9O10 — CID 172629419

About 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 172629419) has the molecular formula C33H37F4N9O10 and a molecular weight of 795.70 g/mol. Its IUPAC name is 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 172629419
• Molecular Formula: C33H37F4N9O10
• Molecular Weight: 795.70 g/mol
• Exact Mass: 795.26
• IUPAC Name: 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@@H]2CC)c(=O)c2nc(N(C(O)(O)O)C(O)(O)O)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C33H37F4N9O10/c1-5-18-12-43(30(50)24-26(48)15(3)38-14-39-24)9-10-44(18)25-21(6-2)45(13-22(47)41-20-8-7-17(11-19(20)34)31(35,36)37)29-23(27(25)49)42-28(16(4)40-29)46(32(51,52)53)33(54,55)56/h7-8,11,14,18,48,51-56H,5-6,9-10,12-13H2,1-4H3,(H,41,47)/t18-/m0/s1
• InChIKey: DDBRFQRLPMCILJ-SFHVURJKSA-N
• XLogP: -0.01
• TPSA: 271.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.70
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 172629419) is 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@@H]2CC)c(=O)c2nc(N(C(O)(O)O)C(O)(O)O)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F.

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

The InChIKey is DDBRFQRLPMCILJ-SFHVURJKSA-N. The full InChI is InChI=1S/C33H37F4N9O10/c1-5-18-12-43(30(50)24-26(48)15(3)38-14-39-24)9-10-44(18)25-21(6-2)45(13-22(47)41-20-8-7-17(11-19(20)34)31(35,36)37)29-23(27(25)49)42-28(16(4)40-29)46(32(51,52)53)33(54,55)56/h7-8,11,14,18,48,51-56H,5-6,9-10,12-13H2,1-4H3,(H,41,47)/t18-/m0/s1.

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

2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 795.70 g/mol, XLogP of -0.01, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(trihydroxymethyl)amino]-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 172629419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).