tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate

C53H56F2N10O2 — CID 134291817

IUPACtert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(N2CCC(C3c4c(F)ccc(Cn5cc(-c6ccc(N7CCC(C8c9c(F)cccc9-c9cncn98)CC7)cc6)cn5)c4-c4cncn43)CC2)cc1
InChIInChI=1S/C53H56F2N10O2/c1-53(2,3)67-52(66)59-22-21-58-39-10-14-41(15-11-39)62-25-19-36(20-26-62)51-49-44(55)16-9-37(47(49)46-29-57-33-65(46)51)30-63-31-38(27-60-63)34-7-12-40(13-8-34)61-23-17-35(18-24-61)50-48-42(5-4-6-43(48)54)45-28-56-32-64(45)50/h4-16,27-29,31-33,35-36,50-51,58H,17-26,30H2,1-3H3,(H,59,66)
InChIKeyUUDWIDMAGWIWTC-UHFFFAOYSA-N
MW903.10 g/mol
LogP10.18
Rot. Bonds11

About tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate

tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate (PubChem CID 134291817) has the molecular formula C53H56F2N10O2 and a molecular weight of 903.10 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate
PubChem CID134291817
Molecular FormulaC53H56F2N10O2
Molecular Weight903.10 g/mol
Exact Mass902.46
IUPAC Nametert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(N2CCC(C3c4c(F)ccc(Cn5cc(-c6ccc(N7CCC(C8c9c(F)cccc9-c9cncn98)CC7)cc6)cn5)c4-c4cncn43)CC2)cc1
InChIInChI=1S/C53H56F2N10O2/c1-53(2,3)67-52(66)59-22-21-58-39-10-14-41(15-11-39)62-25-19-36(20-26-62)51-49-44(55)16-9-37(47(49)46-29-57-33-65(46)51)30-63-31-38(27-60-63)34-7-12-40(13-8-34)61-23-17-35(18-24-61)50-48-42(5-4-6-43(48)54)45-28-56-32-64(45)50/h4-16,27-29,31-33,35-36,50-51,58H,17-26,30H2,1-3H3,(H,59,66)
InChIKeyUUDWIDMAGWIWTC-UHFFFAOYSA-N
XLogP10.18
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate (CID 134291817) is tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(N2CCC(C3c4c(F)ccc(Cn5cc(-c6ccc(N7CCC(C8c9c(F)cccc9-c9cncn98)CC7)cc6)cn5)c4-c4cncn43)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate?
The InChIKey is UUDWIDMAGWIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N10O2/c1-53(2,3)67-52(66)59-22-21-58-39-10-14-41(15-11-39)62-25-19-36(20-26-62)51-49-44(55)16-9-37(47(49)46-29-57-33-65(46)51)30-63-31-38(27-60-63)34-7-12-40(13-8-34)61-23-17-35(18-24-61)50-48-42(5-4-6-43(48)54)45-28-56-32-64(45)50/h4-16,27-29,31-33,35-36,50-51,58H,17-26,30H2,1-3H3,(H,59,66).
What are the key properties of tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate has a molecular weight of 903.10 g/mol, XLogP of 10.18, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate is sourced from PubChem (CID 134291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).