2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C62H62F6N10O6S2 — CID 130357853

IUPAC2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)c(CS(=O)(=O)c3ccc(NCC#Cc4cc5c(NC6CCN(c7cccnc7)CC6)cccc5n4CC(F)(F)F)c(OC)c3)ccc2n1CC(F)(F)F
InChIInChI=1S/C62H62F6N10O6S2/c1-83-58-35-49(85(3,79)80)16-18-54(58)71-28-8-10-46-34-52-57(78(46)41-62(66,67)68)20-15-42(60(52)74-44-23-31-76(32-24-44)48-12-6-26-70-38-48)39-86(81,82)50-17-19-55(59(36-50)84-2)72-27-7-9-45-33-51-53(13-4-14-56(51)77(45)40-61(63,64)65)73-43-21-29-75(30-22-43)47-11-5-25-69-37-47/h4-6,11-20,25-26,33-38,43-44,71-74H,21-24,27-32,39-41H2,1-3H3
InChIKeyIKMZNNNBHBCLQI-UHFFFAOYSA-N
MW1221.36 g/mol
LogP10.99
Rot. Bonds18

About 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130357853) has the molecular formula C62H62F6N10O6S2 and a molecular weight of 1221.36 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130357853
Molecular FormulaC62H62F6N10O6S2
Molecular Weight1221.36 g/mol
Exact Mass1220.42
IUPAC Name2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)c(CS(=O)(=O)c3ccc(NCC#Cc4cc5c(NC6CCN(c7cccnc7)CC6)cccc5n4CC(F)(F)F)c(OC)c3)ccc2n1CC(F)(F)F
InChIInChI=1S/C62H62F6N10O6S2/c1-83-58-35-49(85(3,79)80)16-18-54(58)71-28-8-10-46-34-52-57(78(46)41-62(66,67)68)20-15-42(60(52)74-44-23-31-76(32-24-44)48-12-6-26-70-38-48)39-86(81,82)50-17-19-55(59(36-50)84-2)72-27-7-9-45-33-51-53(13-4-14-56(51)77(45)40-61(63,64)65)73-43-21-29-75(30-22-43)47-11-5-25-69-37-47/h4-6,11-20,25-26,33-38,43-44,71-74H,21-24,27-32,39-41H2,1-3H3
InChIKeyIKMZNNNBHBCLQI-UHFFFAOYSA-N
XLogP10.99
TPSA176.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.36
LogP ≤ 510.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130357853) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)c(CS(=O)(=O)c3ccc(NCC#Cc4cc5c(NC6CCN(c7cccnc7)CC6)cccc5n4CC(F)(F)F)c(OC)c3)ccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is IKMZNNNBHBCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62F6N10O6S2/c1-83-58-35-49(85(3,79)80)16-18-54(58)71-28-8-10-46-34-52-57(78(46)41-62(66,67)68)20-15-42(60(52)74-44-23-31-76(32-24-44)48-12-6-26-70-38-48)39-86(81,82)50-17-19-55(59(36-50)84-2)72-27-7-9-45-33-51-53(13-4-14-56(51)77(45)40-61(63,64)65)73-43-21-29-75(30-22-43)47-11-5-25-69-37-47/h4-6,11-20,25-26,33-38,43-44,71-74H,21-24,27-32,39-41H2,1-3H3.
What are the key properties of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1221.36 g/mol, XLogP of 10.99, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-5-[[3-methoxy-4-[3-[4-[(1-pyridin-3-ylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylmethyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130357853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).