2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane

C31H39F2N5O3Si — CID 165179616

IUPAC2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane
SMILESCC(Oc1ccc2c(c1)c(-c1nc3c(n1COCC[Si](C)(C)C)CNC3)nn2C1CCCCO1)c1cc(F)cc(F)c1
InChIInChI=1S/C31H39F2N5O3Si/c1-20(21-13-22(32)15-23(33)14-21)41-24-8-9-27-25(16-24)30(36-38(27)29-7-5-6-10-40-29)31-35-26-17-34-18-28(26)37(31)19-39-11-12-42(2,3)4/h8-9,13-16,20,29,34H,5-7,10-12,17-19H2,1-4H3
InChIKeyFOXCEGALTHJBTL-UHFFFAOYSA-N
MW595.77 g/mol
LogP6.93
Rot. Bonds10

About 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane

2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 165179616) has the molecular formula C31H39F2N5O3Si and a molecular weight of 595.77 g/mol. Its IUPAC name is 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID165179616
Molecular FormulaC31H39F2N5O3Si
Molecular Weight595.77 g/mol
Exact Mass595.28
IUPAC Name2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane
SMILESCC(Oc1ccc2c(c1)c(-c1nc3c(n1COCC[Si](C)(C)C)CNC3)nn2C1CCCCO1)c1cc(F)cc(F)c1
InChIInChI=1S/C31H39F2N5O3Si/c1-20(21-13-22(32)15-23(33)14-21)41-24-8-9-27-25(16-24)30(36-38(27)29-7-5-6-10-40-29)31-35-26-17-34-18-28(26)37(31)19-39-11-12-42(2,3)4/h8-9,13-16,20,29,34H,5-7,10-12,17-19H2,1-4H3
InChIKeyFOXCEGALTHJBTL-UHFFFAOYSA-N
XLogP6.93
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane (CID 165179616) is 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane is CC(Oc1ccc2c(c1)c(-c1nc3c(n1COCC[Si](C)(C)C)CNC3)nn2C1CCCCO1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is FOXCEGALTHJBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O3Si/c1-20(21-13-22(32)15-23(33)14-21)41-24-8-9-27-25(16-24)30(36-38(27)29-7-5-6-10-40-29)31-35-26-17-34-18-28(26)37(31)19-39-11-12-42(2,3)4/h8-9,13-16,20,29,34H,5-7,10-12,17-19H2,1-4H3.
What are the key properties of 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane?
2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 595.77 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 165179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).