N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

C29H25F3N6O2 — CID 167142794

About N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 167142794) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
• PubChem CID: 167142794
• Molecular Formula: C29H25F3N6O2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
• SMILES: Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)C(F)(F)C2CN(c4ncc(F)cn4)CCN32)n1C
• InChI: InChI=1S/C29H25F3N6O2/c1-17-12-21(18-6-4-3-5-7-18)25(36(17)2)26(39)27(40)35-20-8-9-23-22(13-20)29(31,32)24-16-37(10-11-38(23)24)28-33-14-19(30)15-34-28/h3-9,12-15,24H,10-11,16H2,1-2H3,(H,35,40)
• InChIKey: CWRBRFINAPIHHL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?

The IUPAC name of N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (CID 167142794) is N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.

What is the SMILES notation for N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?

The canonical SMILES for N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)C(F)(F)C2CN(c4ncc(F)cn4)CCN32)n1C.

What is the InChIKey of N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?

The InChIKey is CWRBRFINAPIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-12-21(18-6-4-3-5-7-18)25(36(17)2)26(39)27(40)35-20-8-9-23-22(13-20)29(31,32)24-16-37(10-11-38(23)24)28-33-14-19(30)15-34-28/h3-9,12-15,24H,10-11,16H2,1-2H3,(H,35,40).

What are the key properties of N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?

N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 546.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 167142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).