1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine

C21H23F3N4OSi — CID 162614551

IUPAC1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine
SMILESCOC(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(C#C[Si](C)(C)C)nc12
InChIInChI=1S/C21H23F3N4OSi/c1-29-20(27-15-7-5-14(6-8-15)21(22,23)24)28-18-13-25-17-10-9-16(26-19(17)18)11-12-30(2,3)4/h5-10,13,20,25,27-28H,1-4H3
InChIKeyNUWBMKUAKZSGMI-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.26
Rot. Bonds5

About 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine

1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine (PubChem CID 162614551) has the molecular formula C21H23F3N4OSi and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine.

Molecular Properties

Compound Name1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine
PubChem CID162614551
Molecular FormulaC21H23F3N4OSi
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine
SMILESCOC(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(C#C[Si](C)(C)C)nc12
InChIInChI=1S/C21H23F3N4OSi/c1-29-20(27-15-7-5-14(6-8-15)21(22,23)24)28-18-13-25-17-10-9-16(26-19(17)18)11-12-30(2,3)4/h5-10,13,20,25,27-28H,1-4H3
InChIKeyNUWBMKUAKZSGMI-UHFFFAOYSA-N
XLogP5.26
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine?
The IUPAC name of 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine (CID 162614551) is 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine.
What is the SMILES notation for 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine?
The canonical SMILES for 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine is COC(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(C#C[Si](C)(C)C)nc12.
What is the InChIKey of 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine?
The InChIKey is NUWBMKUAKZSGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OSi/c1-29-20(27-15-7-5-14(6-8-15)21(22,23)24)28-18-13-25-17-10-9-16(26-19(17)18)11-12-30(2,3)4/h5-10,13,20,25,27-28H,1-4H3.
What are the key properties of 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine?
1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine has a molecular weight of 432.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine is sourced from PubChem (CID 162614551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).