5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole

C55H54F2N10O2 — CID 134291824

IUPAC5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole
SMILESCC1(C)OC[C@H](Cn2cc(-c3ccc(N4CCC(C5c6c(F)cccc6-c6c(Cn7cc(-c8ccc(N9CCC([C@H]%10c%11c(F)cccc%11-c%11cncn%11%10)CC9)cc8)cn7)ncn65)CC4)cc3)cn2)O1
InChIInChI=1S/C55H54F2N10O2/c1-55(2)68-32-43(69-55)30-64-28-39(25-60-64)35-9-13-42(14-10-35)63-23-19-38(20-24-63)53-51-45(6-4-8-47(51)57)54-48(59-34-67(53)54)31-65-29-40(26-61-65)36-11-15-41(16-12-36)62-21-17-37(18-22-62)52-50-44(5-3-7-46(50)56)49-27-58-33-66(49)52/h3-16,25-29,33-34,37-38,43,52-53H,17-24,30-32H2,1-2H3/t43-,52-,53?/m0/s1
InChIKeyYGKHQJYYQZEXEU-HZDLCUFTSA-N
MW925.10 g/mol
LogP10.26
Rot. Bonds10

About 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole

5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole (PubChem CID 134291824) has the molecular formula C55H54F2N10O2 and a molecular weight of 925.10 g/mol. Its IUPAC name is 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole
PubChem CID134291824
Molecular FormulaC55H54F2N10O2
Molecular Weight925.10 g/mol
Exact Mass924.44
IUPAC Name5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole
SMILESCC1(C)OC[C@H](Cn2cc(-c3ccc(N4CCC(C5c6c(F)cccc6-c6c(Cn7cc(-c8ccc(N9CCC([C@H]%10c%11c(F)cccc%11-c%11cncn%11%10)CC9)cc8)cn7)ncn65)CC4)cc3)cn2)O1
InChIInChI=1S/C55H54F2N10O2/c1-55(2)68-32-43(69-55)30-64-28-39(25-60-64)35-9-13-42(14-10-35)63-23-19-38(20-24-63)53-51-45(6-4-8-47(51)57)54-48(59-34-67(53)54)31-65-29-40(26-61-65)36-11-15-41(16-12-36)62-21-17-37(18-22-62)52-50-44(5-3-7-46(50)56)49-27-58-33-66(49)52/h3-16,25-29,33-34,37-38,43,52-53H,17-24,30-32H2,1-2H3/t43-,52-,53?/m0/s1
InChIKeyYGKHQJYYQZEXEU-HZDLCUFTSA-N
XLogP10.26
TPSA96.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.10
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole (CID 134291824) is 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole is CC1(C)OC[C@H](Cn2cc(-c3ccc(N4CCC(C5c6c(F)cccc6-c6c(Cn7cc(-c8ccc(N9CCC([C@H]%10c%11c(F)cccc%11-c%11cncn%11%10)CC9)cc8)cn7)ncn65)CC4)cc3)cn2)O1.
What is the InChIKey of 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is YGKHQJYYQZEXEU-HZDLCUFTSA-N. The full InChI is InChI=1S/C55H54F2N10O2/c1-55(2)68-32-43(69-55)30-64-28-39(25-60-64)35-9-13-42(14-10-35)63-23-19-38(20-24-63)53-51-45(6-4-8-47(51)57)54-48(59-34-67(53)54)31-65-29-40(26-61-65)36-11-15-41(16-12-36)62-21-17-37(18-22-62)52-50-44(5-3-7-46(50)56)49-27-58-33-66(49)52/h3-16,25-29,33-34,37-38,43,52-53H,17-24,30-32H2,1-2H3/t43-,52-,53?/m0/s1.
What are the key properties of 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole?
5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 925.10 g/mol, XLogP of 10.26, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-6-fluoro-1-[[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 134291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).