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

C31H34ClF3N10O4 — CID 172629781

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

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629781) has the molecular formula C31H34ClF3N10O4 and a molecular weight of 703.13 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-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-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• PubChem CID: 172629781
• Molecular Formula: C31H34ClF3N10O4
• Molecular Weight: 703.13 g/mol
• Exact Mass: 702.24
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-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)C[C@@H]2CC)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
• InChI: InChI=1S/C31H34ClF3N10O4/c1-6-17-13-43(30(49)24-26(47)16(3)37-15-38-24)10-11-44(17)25-19(7-2)45(29-23(27(25)48)41-21(12-36-29)42(4)5)14-22(46)39-18-8-9-20(31(33,34)35)40-28(18)32/h8-9,12,15,17,47H,6-7,10-11,13-14H2,1-5H3,(H,39,46)/t17-/m0/s1
• InChIKey: GFLKYNACPFGMQM-KRWDZBQOSA-N
• XLogP: 3.67
• TPSA: 162.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.13
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-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-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629781) is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-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-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-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-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-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)C[C@@H]2CC)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl.

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

The InChIKey is GFLKYNACPFGMQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H34ClF3N10O4/c1-6-17-13-43(30(49)24-26(47)16(3)37-15-38-24)10-11-44(17)25-19(7-2)45(29-23(27(25)48)41-21(12-36-29)42(4)5)14-22(46)39-18-8-9-20(31(33,34)35)40-28(18)32/h8-9,12,15,17,47H,6-7,10-11,13-14H2,1-5H3,(H,39,46)/t17-/m0/s1.

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

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 703.13 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).