10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane

C36H37FN8O4S — CID 164984238

About 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane

10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane (PubChem CID 164984238) has the molecular formula C36H37FN8O4S and a molecular weight of 696.81 g/mol. Its IUPAC name is 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane.

Molecular Properties

• Compound Name: 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane
• PubChem CID: 164984238
• Molecular Formula: C36H37FN8O4S
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.26
• IUPAC Name: 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c(c(F)c6ccccc65)c4=O)c3CO)cn(C)c2=O)nc1.S
• InChI: InChI=1S/C36H35FN8O4.H2S/c1-22-17-42(25-20-49-21-25)11-12-43(22)24-7-8-31(39-16-24)40-29-15-23(18-41(2)35(29)47)26-9-10-38-34(28(26)19-46)45-14-13-44-30-6-4-3-5-27(30)32(37)33(44)36(45)48;/h3-10,13-16,18,22,25,46H,11-12,17,19-21H2,1-2H3,(H,39,40);1H2/t22-;/m0./s1
• InChIKey: FXRDWERPGKMLTQ-FTBISJDPSA-N
• XLogP: 3.80
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane?

The IUPAC name of 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane (CID 164984238) is 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane.

What is the SMILES notation for 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane?

The canonical SMILES for 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c(c(F)c6ccccc65)c4=O)c3CO)cn(C)c2=O)nc1.S.

What is the InChIKey of 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane?

The InChIKey is FXRDWERPGKMLTQ-FTBISJDPSA-N. The full InChI is InChI=1S/C36H35FN8O4.H2S/c1-22-17-42(25-20-49-21-25)11-12-43(22)24-7-8-31(39-16-24)40-29-15-23(18-41(2)35(29)47)26-9-10-38-34(28(26)19-46)45-14-13-44-30-6-4-3-5-27(30)32(37)33(44)36(45)48;/h3-10,13-16,18,22,25,46H,11-12,17,19-21H2,1-2H3,(H,39,40);1H2/t22-;/m0./s1.

What are the key properties of 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane?

10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane has a molecular weight of 696.81 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-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]pyrazino[1,2-a]indol-1-one;sulfane is sourced from PubChem (CID 164984238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).