2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol

C57H58F2N10O3 — CID 134291806

IUPAC2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5c(C6CCOC(OCCn7cc(-c8ccc(N9CCC(C%10c%11c(F)cccc%11-c%11cncn%11%10)CC9)cc8)cn7)C6)ncn54)CC3)cc2)cn1
InChIInChI=1S/C57H58F2N10O3/c58-48-5-1-3-46-50-32-60-35-68(50)55(52(46)48)39-15-20-64(21-16-39)44-13-9-38(10-14-44)43-31-63-67(34-43)25-28-72-51-29-41(19-27-71-51)54-57-47-4-2-6-49(59)53(47)56(69(57)36-61-54)40-17-22-65(23-18-40)45-11-7-37(8-12-45)42-30-62-66(33-42)24-26-70/h1-14,30-36,39-41,51,55-56,70H,15-29H2
InChIKeyCXDOXEZRSUYCFO-UHFFFAOYSA-N
MW969.15 g/mol
LogP9.99
Rot. Bonds13

About 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol

2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol (PubChem CID 134291806) has the molecular formula C57H58F2N10O3 and a molecular weight of 969.15 g/mol. Its IUPAC name is 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol
PubChem CID134291806
Molecular FormulaC57H58F2N10O3
Molecular Weight969.15 g/mol
Exact Mass968.47
IUPAC Name2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5c(C6CCOC(OCCn7cc(-c8ccc(N9CCC(C%10c%11c(F)cccc%11-c%11cncn%11%10)CC9)cc8)cn7)C6)ncn54)CC3)cc2)cn1
InChIInChI=1S/C57H58F2N10O3/c58-48-5-1-3-46-50-32-60-35-68(50)55(52(46)48)39-15-20-64(21-16-39)44-13-9-38(10-14-44)43-31-63-67(34-43)25-28-72-51-29-41(19-27-71-51)54-57-47-4-2-6-49(59)53(47)56(69(57)36-61-54)40-17-22-65(23-18-40)45-11-7-37(8-12-45)42-30-62-66(33-42)24-26-70/h1-14,30-36,39-41,51,55-56,70H,15-29H2
InChIKeyCXDOXEZRSUYCFO-UHFFFAOYSA-N
XLogP9.99
TPSA116.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.15
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol (CID 134291806) is 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol is OCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5c(C6CCOC(OCCn7cc(-c8ccc(N9CCC(C%10c%11c(F)cccc%11-c%11cncn%11%10)CC9)cc8)cn7)C6)ncn54)CC3)cc2)cn1.
What is the InChIKey of 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol?
The InChIKey is CXDOXEZRSUYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F2N10O3/c58-48-5-1-3-46-50-32-60-35-68(50)55(52(46)48)39-15-20-64(21-16-39)44-13-9-38(10-14-44)43-31-63-67(34-43)25-28-72-51-29-41(19-27-71-51)54-57-47-4-2-6-49(59)53(47)56(69(57)36-61-54)40-17-22-65(23-18-40)45-11-7-37(8-12-45)42-30-62-66(33-42)24-26-70/h1-14,30-36,39-41,51,55-56,70H,15-29H2.
What are the key properties of 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol?
2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol has a molecular weight of 969.15 g/mol, XLogP of 9.99, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[6-fluoro-1-[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethoxy]oxan-4-yl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 134291806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).