5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C55H45F3N4O9 — CID 147902825

IUPAC5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C55H45F3N4O9/c56-40-26-38-49(28-46(40)64)71-50-29-47(65)41(57)27-39(50)51(38)36-18-15-34(25-37(36)55(68)69)53(66)59-20-8-3-1-2-4-9-21-70-48-19-12-32(22-42(48)58)24-44-54(67)62-30-45(33-13-16-35(63)17-14-33)60-43(52(62)61-44)23-31-10-6-5-7-11-31/h5-7,10-19,22,25-30,63-64,67H,1-4,8-9,20-21,23-24H2,(H,59,66)(H,68,69)
InChIKeyJVHZTFWFSJOVQN-UHFFFAOYSA-N
MW962.98 g/mol
LogP10.84
Rot. Bonds18

About 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 147902825) has the molecular formula C55H45F3N4O9 and a molecular weight of 962.98 g/mol. Its IUPAC name is 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID147902825
Molecular FormulaC55H45F3N4O9
Molecular Weight962.98 g/mol
Exact Mass962.31
IUPAC Name5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C55H45F3N4O9/c56-40-26-38-49(28-46(40)64)71-50-29-47(65)41(57)27-39(50)51(38)36-18-15-34(25-37(36)55(68)69)53(66)59-20-8-3-1-2-4-9-21-70-48-19-12-32(22-42(48)58)24-44-54(67)62-30-45(33-13-16-35(63)17-14-33)60-43(52(62)61-44)23-31-10-6-5-7-11-31/h5-7,10-19,22,25-30,63-64,67H,1-4,8-9,20-21,23-24H2,(H,59,66)(H,68,69)
InChIKeyJVHZTFWFSJOVQN-UHFFFAOYSA-N
XLogP10.84
TPSA196.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.98
LogP ≤ 510.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide
CID 137283505
tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate
CID 137283519
tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate
CID 159196455
N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexyl]acetamide;N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide;N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]acetamide
CID 162220722
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46869036
8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
CID 135445694
sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate
CID 137316683
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 59831260
8-benzyl-2-[(4-bromophenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 136879455

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 147902825) is 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1.
What is the InChIKey of 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is JVHZTFWFSJOVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45F3N4O9/c56-40-26-38-49(28-46(40)64)71-50-29-47(65)41(57)27-39(50)51(38)36-18-15-34(25-37(36)55(68)69)53(66)59-20-8-3-1-2-4-9-21-70-48-19-12-32(22-42(48)58)24-44-54(67)62-30-45(33-13-16-35(63)17-14-33)60-43(52(62)61-44)23-31-10-6-5-7-11-31/h5-7,10-19,22,25-30,63-64,67H,1-4,8-9,20-21,23-24H2,(H,59,66)(H,68,69).
What are the key properties of 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 962.98 g/mol, XLogP of 10.84, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 147902825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).