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

C31H31ClF5N9O4 — CID 175680366

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(3R)-3-(difluoromethyl)-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-[(3R)-3-(difluoromethyl)-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 175680366) has the molecular formula C31H31ClF5N9O4 and a molecular weight of 724.09 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(3R)-3-(difluoromethyl)-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-[(3R)-3-(difluoromethyl)-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: 175680366
• Molecular Formula: C31H31ClF5N9O4
• Molecular Weight: 724.09 g/mol
• Exact Mass: 723.21
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(3R)-3-(difluoromethyl)-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)[C@@H](C(F)F)C2)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C31H31ClF5N9O4/c1-5-19-25(44-8-9-45(20(12-44)28(33)34)30(50)24-26(48)15(2)39-14-40-24)27(49)23-29(38-11-21(42-23)43(3)4)46(19)13-22(47)41-18-7-6-16(10-17(18)32)31(35,36)37/h6-7,10-11,14,20,28,48H,5,8-9,12-13H2,1-4H3,(H,41,47)/t20-/m1/s1
• InChIKey: QASOJIJVVMBLQO-HXUWFJFHSA-N
• XLogP: 4.13
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.09
LogP ≤ 5	4.13
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-[(3R)-3-(difluoromethyl)-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-[(3R)-3-(difluoromethyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 175680366) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(3R)-3-(difluoromethyl)-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-[(3R)-3-(difluoromethyl)-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-[(3R)-3-(difluoromethyl)-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)[C@@H](C(F)F)C2)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-[(3R)-3-(difluoromethyl)-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 QASOJIJVVMBLQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31ClF5N9O4/c1-5-19-25(44-8-9-45(20(12-44)28(33)34)30(50)24-26(48)15(2)39-14-40-24)27(49)23-29(38-11-21(42-23)43(3)4)46(19)13-22(47)41-18-7-6-16(10-17(18)32)31(35,36)37/h6-7,10-11,14,20,28,48H,5,8-9,12-13H2,1-4H3,(H,41,47)/t20-/m1/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(3R)-3-(difluoromethyl)-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-[(3R)-3-(difluoromethyl)-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 724.09 g/mol, XLogP of 4.13, 8 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-[(3R)-3-(difluoromethyl)-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 175680366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).