3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol

C40H31F2N3O — CID 121418121

IUPAC3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol
SMILESCc1ccc(O)cc1-c1cc2[nH]nc(N)c2c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Cc1cc(F)cc(F)c1
InChIInChI=1S/C40H31F2N3O/c1-25-17-18-32(46)23-33(25)34-24-36-37(39(43)45-44-36)38(35(34)21-26-19-30(41)22-31(42)20-26)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,22-24,46H,21H2,1H3,(H3,43,44,45)
InChIKeyDGVHPTFGMYJDEJ-UHFFFAOYSA-N
MW607.70 g/mol
LogP9.08
Rot. Bonds7

About 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol

3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol (PubChem CID 121418121) has the molecular formula C40H31F2N3O and a molecular weight of 607.70 g/mol. Its IUPAC name is 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol.

Molecular Properties

Compound Name3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol
PubChem CID121418121
Molecular FormulaC40H31F2N3O
Molecular Weight607.70 g/mol
Exact Mass607.24
IUPAC Name3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol
SMILESCc1ccc(O)cc1-c1cc2[nH]nc(N)c2c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Cc1cc(F)cc(F)c1
InChIInChI=1S/C40H31F2N3O/c1-25-17-18-32(46)23-33(25)34-24-36-37(39(43)45-44-36)38(35(34)21-26-19-30(41)22-31(42)20-26)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,22-24,46H,21H2,1H3,(H3,43,44,45)
InChIKeyDGVHPTFGMYJDEJ-UHFFFAOYSA-N
XLogP9.08
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol 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 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol?
The IUPAC name of 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol (CID 121418121) is 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol.
What is the SMILES notation for 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol?
The canonical SMILES for 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol is Cc1ccc(O)cc1-c1cc2[nH]nc(N)c2c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol?
The InChIKey is DGVHPTFGMYJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F2N3O/c1-25-17-18-32(46)23-33(25)34-24-36-37(39(43)45-44-36)38(35(34)21-26-19-30(41)22-31(42)20-26)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,22-24,46H,21H2,1H3,(H3,43,44,45).
What are the key properties of 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol?
3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol has a molecular weight of 607.70 g/mol, XLogP of 9.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol is sourced from PubChem (CID 121418121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).