1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid

C48H46FN5O5 — CID 146422498

IUPAC1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3cccc(C(C)(C)C)c3)CC(C(=O)OCc3ccccc3)N(C(=O)O)C4)n[nH]c2c1
InChIInChI=1S/C48H46FN5O5/c1-5-33-23-43(58-28-30-13-8-6-9-14-30)38(49)24-37(33)34-19-20-36-39(22-34)51-52-44(36)45-50-40-27-54(47(56)57)42(46(55)59-29-31-15-10-7-11-16-31)25-41(40)53(45)26-32-17-12-18-35(21-32)48(2,3)4/h6-24,42H,5,25-29H2,1-4H3,(H,51,52)(H,56,57)
InChIKeyQAOYBPGPOGFOJV-UHFFFAOYSA-N
MW791.92 g/mol
LogP9.87
Rot. Bonds11

About 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid

1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid (PubChem CID 146422498) has the molecular formula C48H46FN5O5 and a molecular weight of 791.92 g/mol. Its IUPAC name is 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
PubChem CID146422498
Molecular FormulaC48H46FN5O5
Molecular Weight791.92 g/mol
Exact Mass791.35
IUPAC Name1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3cccc(C(C)(C)C)c3)CC(C(=O)OCc3ccccc3)N(C(=O)O)C4)n[nH]c2c1
InChIInChI=1S/C48H46FN5O5/c1-5-33-23-43(58-28-30-13-8-6-9-14-30)38(49)24-37(33)34-19-20-36-39(22-34)51-52-44(36)45-50-40-27-54(47(56)57)42(46(55)59-29-31-15-10-7-11-16-31)25-41(40)53(45)26-32-17-12-18-35(21-32)48(2,3)4/h6-24,42H,5,25-29H2,1-4H3,(H,51,52)(H,56,57)
InChIKeyQAOYBPGPOGFOJV-UHFFFAOYSA-N
XLogP9.87
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.92
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid (CID 146422498) is 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3cccc(C(C)(C)C)c3)CC(C(=O)OCc3ccccc3)N(C(=O)O)C4)n[nH]c2c1.
What is the InChIKey of 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
The InChIKey is QAOYBPGPOGFOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46FN5O5/c1-5-33-23-43(58-28-30-13-8-6-9-14-30)38(49)24-37(33)34-19-20-36-39(22-34)51-52-44(36)45-50-40-27-54(47(56)57)42(46(55)59-29-31-15-10-7-11-16-31)25-41(40)53(45)26-32-17-12-18-35(21-32)48(2,3)4/h6-24,42H,5,25-29H2,1-4H3,(H,51,52)(H,56,57).
What are the key properties of 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid has a molecular weight of 791.92 g/mol, XLogP of 9.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 146422498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).