ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C59H71F3N10O9S — CID 171639311

IUPACethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCC.COc1cc(C(=O)NCCOCCOCCOCCNC(=O)COc2ccc(NS(=O)c3ccc4nc(-c5cc(C)c(O)c(C)c5)[nH]c4c3)nc2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C57H65F3N10O9S.C2H6/c1-37-29-40(30-38(2)54(37)72)55-66-47-14-12-44(33-49(47)67-55)80(74)68-52-15-11-43(34-64-52)79-35-53(71)62-19-23-76-25-27-78-28-26-77-24-20-63-56(73)39-10-13-48(51(31-39)75-4)61-18-6-7-42-32-45-46(65-41-16-21-69(3)22-17-41)8-5-9-50(45)70(42)36-57(58,59)60;1-2/h5,8-15,29-34,41,61,65,72H,16-28,35-36H2,1-4H3,(H,62,71)(H,63,73)(H,64,68)(H,66,67);1-2H3
InChIKeyPUSGGTUSILAYNB-UHFFFAOYSA-N
MW1153.34 g/mol
LogP8.58
Rot. Bonds26

About ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171639311) has the molecular formula C59H71F3N10O9S and a molecular weight of 1153.34 g/mol. Its IUPAC name is ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Nameethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID171639311
Molecular FormulaC59H71F3N10O9S
Molecular Weight1153.34 g/mol
Exact Mass1152.51
IUPAC Nameethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCC.COc1cc(C(=O)NCCOCCOCCOCCNC(=O)COc2ccc(NS(=O)c3ccc4nc(-c5cc(C)c(O)c(C)c5)[nH]c4c3)nc2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C57H65F3N10O9S.C2H6/c1-37-29-40(30-38(2)54(37)72)55-66-47-14-12-44(33-49(47)67-55)80(74)68-52-15-11-43(34-64-52)79-35-53(71)62-19-23-76-25-27-78-28-26-77-24-20-63-56(73)39-10-13-48(51(31-39)75-4)61-18-6-7-42-32-45-46(65-41-16-21-69(3)22-17-41)8-5-9-50(45)70(42)36-57(58,59)60;1-2/h5,8-15,29-34,41,61,65,72H,16-28,35-36H2,1-4H3,(H,62,71)(H,63,73)(H,64,68)(H,66,67);1-2H3
InChIKeyPUSGGTUSILAYNB-UHFFFAOYSA-N
XLogP8.58
TPSA227.48 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.34
LogP ≤ 58.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide with MolForge

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Related Compounds

ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide
CID 177247172
6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde
CID 177178297
4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
CID 171638905
N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 171638661
4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 170597295
tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate
CID 166554922
N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 171638068
2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 177247451
ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide
CID 177178324
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 156712649

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 171639311) is ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is CC.COc1cc(C(=O)NCCOCCOCCOCCNC(=O)COc2ccc(NS(=O)c3ccc4nc(-c5cc(C)c(O)c(C)c5)[nH]c4c3)nc2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is PUSGGTUSILAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65F3N10O9S.C2H6/c1-37-29-40(30-38(2)54(37)72)55-66-47-14-12-44(33-49(47)67-55)80(74)68-52-15-11-43(34-64-52)79-35-53(71)62-19-23-76-25-27-78-28-26-77-24-20-63-56(73)39-10-13-48(51(31-39)75-4)61-18-6-7-42-32-45-46(65-41-16-21-69(3)22-17-41)8-5-9-50(45)70(42)36-57(58,59)60;1-2/h5,8-15,29-34,41,61,65,72H,16-28,35-36H2,1-4H3,(H,62,71)(H,63,73)(H,64,68)(H,66,67);1-2H3.
What are the key properties of ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 1153.34 g/mol, XLogP of 8.58, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[2-[2-[2-[[2-[[6-[[2-(4-hydroxy-3,5-dimethylphenyl)-3H-benzimidazol-5-yl]sulfinylamino]-3-pyridinyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171639311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).