[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane

C61H91FN10O3S — CID 177355475

IUPAC[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane
SMILESCC.CC.CC.CCCC(NC1=CC(C#N)=C(N2CCN(CC3CCN(C(=O)C4=CC=C(C5CCN(C(C)/C(C)=C/c6c(-c7ccc8nc(COC)n(SF)c8c7)ccnc6C)CC5)CC4)CC3)CC2)CC1)C(=O)NC
InChIInChI=1S/C55H73FN10O3S.3C2H6/c1-7-8-50(54(67)58-5)60-46-14-16-51(45(32-46)34-57)64-29-27-62(28-30-64)35-40-18-23-65(24-19-40)55(68)43-11-9-41(10-12-43)42-20-25-63(26-21-42)39(4)37(2)31-48-38(3)59-22-17-47(48)44-13-15-49-52(33-44)66(70-56)53(61-49)36-69-6;3*1-2/h9,11,13,15,17,22,31-33,39-40,42,50,60H,7-8,10,12,14,16,18-21,23-30,35-36H2,1-6H3,(H,58,67);3*1-2H3/b37-31+;;;
InChIKeyWXEGBCSJJAVNMH-LZRYFNNWSA-N
MW1063.53 g/mol
LogP11.98
Rot. Bonds17

About [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane

[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane (PubChem CID 177355475) has the molecular formula C61H91FN10O3S and a molecular weight of 1063.53 g/mol. Its IUPAC name is [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane.

Molecular Properties

Compound Name[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane
PubChem CID177355475
Molecular FormulaC61H91FN10O3S
Molecular Weight1063.53 g/mol
Exact Mass1062.70
IUPAC Name[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane
SMILESCC.CC.CC.CCCC(NC1=CC(C#N)=C(N2CCN(CC3CCN(C(=O)C4=CC=C(C5CCN(C(C)/C(C)=C/c6c(-c7ccc8nc(COC)n(SF)c8c7)ccnc6C)CC5)CC4)CC3)CC2)CC1)C(=O)NC
InChIInChI=1S/C55H73FN10O3S.3C2H6/c1-7-8-50(54(67)58-5)60-46-14-16-51(45(32-46)34-57)64-29-27-62(28-30-64)35-40-18-23-65(24-19-40)55(68)43-11-9-41(10-12-43)42-20-25-63(26-21-42)39(4)37(2)31-48-38(3)59-22-17-47(48)44-13-15-49-52(33-44)66(70-56)53(61-49)36-69-6;3*1-2/h9,11,13,15,17,22,31-33,39-40,42,50,60H,7-8,10,12,14,16,18-21,23-30,35-36H2,1-6H3,(H,58,67);3*1-2H3/b37-31+;;;
InChIKeyWXEGBCSJJAVNMH-LZRYFNNWSA-N
XLogP11.98
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.53
LogP ≤ 511.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane?
The IUPAC name of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane (CID 177355475) is [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane.
What is the SMILES notation for [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane?
The canonical SMILES for [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane is CC.CC.CC.CCCC(NC1=CC(C#N)=C(N2CCN(CC3CCN(C(=O)C4=CC=C(C5CCN(C(C)/C(C)=C/c6c(-c7ccc8nc(COC)n(SF)c8c7)ccnc6C)CC5)CC4)CC3)CC2)CC1)C(=O)NC.
What is the InChIKey of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane?
The InChIKey is WXEGBCSJJAVNMH-LZRYFNNWSA-N. The full InChI is InChI=1S/C55H73FN10O3S.3C2H6/c1-7-8-50(54(67)58-5)60-46-14-16-51(45(32-46)34-57)64-29-27-62(28-30-64)35-40-18-23-65(24-19-40)55(68)43-11-9-41(10-12-43)42-20-25-63(26-21-42)39(4)37(2)31-48-38(3)59-22-17-47(48)44-13-15-49-52(33-44)66(70-56)53(61-49)36-69-6;3*1-2/h9,11,13,15,17,22,31-33,39-40,42,50,60H,7-8,10,12,14,16,18-21,23-30,35-36H2,1-6H3,(H,58,67);3*1-2H3/b37-31+;;;.
What are the key properties of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane?
[6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane has a molecular weight of 1063.53 g/mol, XLogP of 11.98, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[(E)-3-[4-[4-[4-[[4-[2-cyano-4-[[1-(methylamino)-1-oxopentan-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexa-1,3-dien-1-yl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite;ethane is sourced from PubChem (CID 177355475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).