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

C33H35ClF5N9O4 — CID 172629938

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629938) has the molecular formula C33H35ClF5N9O4 and a molecular weight of 752.14 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• PubChem CID: 172629938
• Molecular Formula: C33H35ClF5N9O4
• Molecular Weight: 752.14 g/mol
• Exact Mass: 751.24
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2CC(C)(F)F)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C33H35ClF5N9O4/c1-6-22-27(47-10-9-46(14-19(47)12-32(3,35)36)31(52)26-28(50)17(2)41-16-42-26)29(51)25-30(40-13-23(44-25)45(4)5)48(22)15-24(49)43-21-8-7-18(11-20(21)34)33(37,38)39/h7-8,11,13,16,19,50H,6,9-10,12,14-15H2,1-5H3,(H,43,49)
• InChIKey: OMHFQBGZHLAUCN-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.14
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629938) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide.

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

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2CC(C)(F)F)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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

The InChIKey is OMHFQBGZHLAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF5N9O4/c1-6-22-27(47-10-9-46(14-19(47)12-32(3,35)36)31(52)26-28(50)17(2)41-16-42-26)29(51)25-30(40-13-23(44-25)45(4)5)48(22)15-24(49)43-21-8-7-18(11-20(21)34)33(37,38)39/h7-8,11,13,16,19,50H,6,9-10,12,14-15H2,1-5H3,(H,43,49).

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 752.14 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).