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

C40H31F2N3O — CID 121418118

IUPAC3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol
SMILESCc1ccc(O)cc1-c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3cc(N)cc(Cc4cc(F)cc(F)c4)c3)c2c1
InChIInChI=1S/C40H31F2N3O/c1-26-12-15-37(46)24-38(26)29-13-14-30-25-44-45(39(30)21-29)40(31-8-4-2-5-9-31,32-10-6-3-7-11-32)33-17-27(20-36(43)22-33)16-28-18-34(41)23-35(42)19-28/h2-15,17-25,46H,16,43H2,1H3
InChIKeyLUXKRMGYQYELCW-UHFFFAOYSA-N
MW607.70 g/mol
LogP9.01
Rot. Bonds7

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

3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol (PubChem CID 121418118) has the molecular formula C40H31F2N3O and a molecular weight of 607.70 g/mol. Its IUPAC name is 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol.

Molecular Properties

Compound Name3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol
PubChem CID121418118
Molecular FormulaC40H31F2N3O
Molecular Weight607.70 g/mol
Exact Mass607.24
IUPAC Name3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol
SMILESCc1ccc(O)cc1-c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3cc(N)cc(Cc4cc(F)cc(F)c4)c3)c2c1
InChIInChI=1S/C40H31F2N3O/c1-26-12-15-37(46)24-38(26)29-13-14-30-25-44-45(39(30)21-29)40(31-8-4-2-5-9-31,32-10-6-3-7-11-32)33-17-27(20-36(43)22-33)16-28-18-34(41)23-35(42)19-28/h2-15,17-25,46H,16,43H2,1H3
InChIKeyLUXKRMGYQYELCW-UHFFFAOYSA-N
XLogP9.01
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol?
The IUPAC name of 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol (CID 121418118) is 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol.
What is the SMILES notation for 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol?
The canonical SMILES for 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol is Cc1ccc(O)cc1-c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3cc(N)cc(Cc4cc(F)cc(F)c4)c3)c2c1.
What is the InChIKey of 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol?
The InChIKey is LUXKRMGYQYELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F2N3O/c1-26-12-15-37(46)24-38(26)29-13-14-30-25-44-45(39(30)21-29)40(31-8-4-2-5-9-31,32-10-6-3-7-11-32)33-17-27(20-36(43)22-33)16-28-18-34(41)23-35(42)19-28/h2-15,17-25,46H,16,43H2,1H3.
What are the key properties of 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol?
3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol has a molecular weight of 607.70 g/mol, XLogP of 9.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol is sourced from PubChem (CID 121418118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).