2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C35H38ClF3N8O5 — CID 175680385

About 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 175680385) has the molecular formula C35H38ClF3N8O5 and a molecular weight of 743.19 g/mol. Its IUPAC name is 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 175680385
• Molecular Formula: C35H38ClF3N8O5
• Molecular Weight: 743.19 g/mol
• Exact Mass: 742.26
• IUPAC Name: 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)[C@H]3CCC[C@@H]32)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C35H38ClF3N8O5/c1-6-22-29(45-12-13-46(24-9-7-8-23(24)45)34(51)27-30(49)18(2)15-41-33(27)52-5)31(50)28-32(40-16-25(43-28)44(3)4)47(22)17-26(48)42-21-11-10-19(14-20(21)36)35(37,38)39/h10-11,14-16,23-24H,6-9,12-13,17H2,1-5H3,(H,41,49)(H,42,48)/t23-,24-/m0/s1
• InChIKey: DIQIWJOZFSOHLP-ZEQRLZLVSA-N
• XLogP: 4.62
• TPSA: 145.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.19
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 175680385) is 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)[C@H]3CCC[C@@H]32)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DIQIWJOZFSOHLP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C35H38ClF3N8O5/c1-6-22-29(45-12-13-46(24-9-7-8-23(24)45)34(51)27-30(49)18(2)15-41-33(27)52-5)31(50)28-32(40-16-25(43-28)44(3)4)47(22)17-26(48)42-21-11-10-19(14-20(21)36)35(37,38)39/h10-11,14-16,23-24H,6-9,12-13,17H2,1-5H3,(H,41,49)(H,42,48)/t23-,24-/m0/s1.

What are the key properties of 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 743.19 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 175680385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).