[(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C32H33F3N6O5 — CID 146348180

About [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348180) has the molecular formula C32H33F3N6O5 and a molecular weight of 638.65 g/mol. Its IUPAC name is [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146348180
• Molecular Formula: C32H33F3N6O5
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.25
• IUPAC Name: [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C32H33F3N6O5/c1-38(2)28(42)8-6-5-7-27(46-32(45)39(3)4)30(43)37-29-31(44)40(14-13-36-29)19-24-16-21-15-22(33)11-12-26(21)41(24)18-20-9-10-23(34)17-25(20)35/h6,8-17,27H,5,7,18-19H2,1-4H3,(H,36,37,43)/b8-6+/t27-/m0/s1
• InChIKey: WVHIKCBKIYVNFX-WZSLKZGSSA-N
• XLogP: 4.14
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348180) is [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is WVHIKCBKIYVNFX-WZSLKZGSSA-N. The full InChI is InChI=1S/C32H33F3N6O5/c1-38(2)28(42)8-6-5-7-27(46-32(45)39(3)4)30(43)37-29-31(44)40(14-13-36-29)19-24-16-21-15-22(33)11-12-26(21)41(24)18-20-9-10-23(34)17-25(20)35/h6,8-17,27H,5,7,18-19H2,1-4H3,(H,36,37,43)/b8-6+/t27-/m0/s1.

What are the key properties of [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 638.65 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-1-[[4-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).