1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine

C28H28F2N4O — CID 58138224

IUPAC1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine
SMILESCOc1ccc2c(c1)CCC2(Cc1ccc(C(C)(F)F)nc1)c1cn(Cc2ccccc2)c(N)n1
InChIInChI=1S/C28H28F2N4O/c1-27(29,30)24-11-8-20(16-32-24)15-28(13-12-21-14-22(35-2)9-10-23(21)28)25-18-34(26(31)33-25)17-19-6-4-3-5-7-19/h3-11,14,16,18H,12-13,15,17H2,1-2H3,(H2,31,33)
InChIKeyIVZLIFAWKHMHPY-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.50
Rot. Bonds7

About 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine

1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine (PubChem CID 58138224) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine.

Molecular Properties

Compound Name1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine
PubChem CID58138224
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine
SMILESCOc1ccc2c(c1)CCC2(Cc1ccc(C(C)(F)F)nc1)c1cn(Cc2ccccc2)c(N)n1
InChIInChI=1S/C28H28F2N4O/c1-27(29,30)24-11-8-20(16-32-24)15-28(13-12-21-14-22(35-2)9-10-23(21)28)25-18-34(26(31)33-25)17-19-6-4-3-5-7-19/h3-11,14,16,18H,12-13,15,17H2,1-2H3,(H2,31,33)
InChIKeyIVZLIFAWKHMHPY-UHFFFAOYSA-N
XLogP5.50
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine?
The IUPAC name of 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine (CID 58138224) is 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine.
What is the SMILES notation for 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine?
The canonical SMILES for 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine is COc1ccc2c(c1)CCC2(Cc1ccc(C(C)(F)F)nc1)c1cn(Cc2ccccc2)c(N)n1.
What is the InChIKey of 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine?
The InChIKey is IVZLIFAWKHMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-27(29,30)24-11-8-20(16-32-24)15-28(13-12-21-14-22(35-2)9-10-23(21)28)25-18-34(26(31)33-25)17-19-6-4-3-5-7-19/h3-11,14,16,18H,12-13,15,17H2,1-2H3,(H2,31,33).
What are the key properties of 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine?
1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine has a molecular weight of 474.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-methoxy-2,3-dihydroinden-1-yl]imidazol-2-amine is sourced from PubChem (CID 58138224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).