2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid

C29H34F4N4O4 — CID 156713064

IUPAC2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid
SMILESCOc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3F)cccc2n1CC(F)(F)F.O=CO
InChIInChI=1S/C28H32F4N4O2.CH2O2/c1-19-8-9-25(27(15-19)38-2)33-11-4-5-20-16-21-23(6-3-7-26(21)36(20)18-28(30,31)32)34-24-10-12-35(13-14-37)17-22(24)29;2-1-3/h3,6-9,15-16,22,24,33-34,37H,10-14,17-18H2,1-2H3;1H,(H,2,3)
InChIKeyOHCCDDXIXCWNDI-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.50
Rot. Bonds8

About 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid

2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid (PubChem CID 156713064) has the molecular formula C29H34F4N4O4 and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid
PubChem CID156713064
Molecular FormulaC29H34F4N4O4
Molecular Weight578.61 g/mol
Exact Mass578.25
IUPAC Name2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid
SMILESCOc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3F)cccc2n1CC(F)(F)F.O=CO
InChIInChI=1S/C28H32F4N4O2.CH2O2/c1-19-8-9-25(27(15-19)38-2)33-11-4-5-20-16-21-23(6-3-7-26(21)36(20)18-28(30,31)32)34-24-10-12-35(13-14-37)17-22(24)29;2-1-3/h3,6-9,15-16,22,24,33-34,37H,10-14,17-18H2,1-2H3;1H,(H,2,3)
InChIKeyOHCCDDXIXCWNDI-UHFFFAOYSA-N
XLogP4.50
TPSA98.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid?
The IUPAC name of 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid (CID 156713064) is 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid?
The canonical SMILES for 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid is COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3F)cccc2n1CC(F)(F)F.O=CO.
What is the InChIKey of 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid?
The InChIKey is OHCCDDXIXCWNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O2.CH2O2/c1-19-8-9-25(27(15-19)38-2)33-11-4-5-20-16-21-23(6-3-7-26(21)36(20)18-28(30,31)32)34-24-10-12-35(13-14-37)17-22(24)29;2-1-3/h3,6-9,15-16,22,24,33-34,37H,10-14,17-18H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid?
2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid has a molecular weight of 578.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol;formic acid is sourced from PubChem (CID 156713064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).