6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine

C39H33F2N5 — CID 66868773

IUPAC6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine
SMILESCC(C)Cn1c(N)nc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3F)cc21
InChIInChI=1S/C39H33F2N5/c1-26(2)24-45-36-22-27(18-21-35(36)43-38(45)42)33-25-46(44-37(33)32-20-19-31(40)23-34(32)41)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,25-26H,24H2,1-2H3,(H2,42,43)
InChIKeyAUKBGQNUKHEBHO-UHFFFAOYSA-N
MW609.72 g/mol
LogP8.92
Rot. Bonds8

About 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine

6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine (PubChem CID 66868773) has the molecular formula C39H33F2N5 and a molecular weight of 609.72 g/mol. Its IUPAC name is 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine
PubChem CID66868773
Molecular FormulaC39H33F2N5
Molecular Weight609.72 g/mol
Exact Mass609.27
IUPAC Name6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine
SMILESCC(C)Cn1c(N)nc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3F)cc21
InChIInChI=1S/C39H33F2N5/c1-26(2)24-45-36-22-27(18-21-35(36)43-38(45)42)33-25-46(44-37(33)32-20-19-31(40)23-34(32)41)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,25-26H,24H2,1-2H3,(H2,42,43)
InChIKeyAUKBGQNUKHEBHO-UHFFFAOYSA-N
XLogP8.92
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine?
The IUPAC name of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine (CID 66868773) is 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine.
What is the SMILES notation for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine?
The canonical SMILES for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine is CC(C)Cn1c(N)nc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3F)cc21.
What is the InChIKey of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine?
The InChIKey is AUKBGQNUKHEBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F2N5/c1-26(2)24-45-36-22-27(18-21-35(36)43-38(45)42)33-25-46(44-37(33)32-20-19-31(40)23-34(32)41)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,25-26H,24H2,1-2H3,(H2,42,43).
What are the key properties of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine?
6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine has a molecular weight of 609.72 g/mol, XLogP of 8.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-1-(2-methylpropyl)benzimidazol-2-amine is sourced from PubChem (CID 66868773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).