7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane

C36H40F2N8O4S — CID 165036491

About 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane

7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane (PubChem CID 165036491) has the molecular formula C36H40F2N8O4S and a molecular weight of 718.83 g/mol. Its IUPAC name is 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane.

Molecular Properties

• Compound Name: 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane
• PubChem CID: 165036491
• Molecular Formula: C36H40F2N8O4S
• Molecular Weight: 718.83 g/mol
• Exact Mass: 718.29
• IUPAC Name: 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC(F)(F)C6)c3CO)cn(C)c2=O)nc1.S
• InChI: InChI=1S/C36H38F2N8O4.H2S/c1-22-17-43(26-20-50-21-26)9-10-44(22)25-3-4-32(40-16-25)41-29-13-24(18-42(2)34(29)48)27-6-8-39-33(28(27)19-47)46-12-11-45-30(35(46)49)14-23-5-7-36(37,38)15-31(23)45;/h3-4,6,8,11-14,16,18,22,26,47H,5,7,9-10,15,17,19-21H2,1-2H3,(H,40,41);1H2/t22-;/m0./s1
• InChIKey: NLJWLTXHTGFYPR-FTBISJDPSA-N
• XLogP: 3.63
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.83
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane?

The IUPAC name of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane (CID 165036491) is 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane.

What is the SMILES notation for 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane?

The canonical SMILES for 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC(F)(F)C6)c3CO)cn(C)c2=O)nc1.S.

What is the InChIKey of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane?

The InChIKey is NLJWLTXHTGFYPR-FTBISJDPSA-N. The full InChI is InChI=1S/C36H38F2N8O4.H2S/c1-22-17-43(26-20-50-21-26)9-10-44(22)25-3-4-32(40-16-25)41-29-13-24(18-42(2)34(29)48)27-6-8-39-33(28(27)19-47)46-12-11-45-30(35(46)49)14-23-5-7-36(37,38)15-31(23)45;/h3-4,6,8,11-14,16,18,22,26,47H,5,7,9-10,15,17,19-21H2,1-2H3,(H,40,41);1H2/t22-;/m0./s1.

What are the key properties of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane?

7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane has a molecular weight of 718.83 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane is sourced from PubChem (CID 165036491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).