N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine

C33H44F3N7O3Si2 — CID 68886951

IUPACN-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
SMILESCNCc1cncc(-c2cnc3c(c2)c(-c2nc4cc(OC(F)(F)F)ccc4n2COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H44F3N7O3Si2/c1-37-17-23-14-24(19-38-18-23)25-15-27-30(41-43(31(27)39-20-25)22-45-11-13-48(5,6)7)32-40-28-16-26(46-33(34,35)36)8-9-29(28)42(32)21-44-10-12-47(2,3)4/h8-9,14-16,18-20,37H,10-13,17,21-22H2,1-7H3
InChIKeyIRVHQMPSJFKPRY-UHFFFAOYSA-N
MW699.93 g/mol
LogP7.75
Rot. Bonds15

About N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine

N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine (PubChem CID 68886951) has the molecular formula C33H44F3N7O3Si2 and a molecular weight of 699.93 g/mol. Its IUPAC name is N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
PubChem CID68886951
Molecular FormulaC33H44F3N7O3Si2
Molecular Weight699.93 g/mol
Exact Mass699.30
IUPAC NameN-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
SMILESCNCc1cncc(-c2cnc3c(c2)c(-c2nc4cc(OC(F)(F)F)ccc4n2COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H44F3N7O3Si2/c1-37-17-23-14-24(19-38-18-23)25-15-27-30(41-43(31(27)39-20-25)22-45-11-13-48(5,6)7)32-40-28-16-26(46-33(34,35)36)8-9-29(28)42(32)21-44-10-12-47(2,3)4/h8-9,14-16,18-20,37H,10-13,17,21-22H2,1-7H3
InChIKeyIRVHQMPSJFKPRY-UHFFFAOYSA-N
XLogP7.75
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.93
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 166110620
tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
CID 164921847
2-[[5-(3-butylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 151074126
3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 68631092
N-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]methanamine
CID 169013201
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
2-[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-ethyl-7,7-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f]benzimidazol-6-one
CID 69071584
methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 140878903
2-[[2-(6-bromo-3-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 125498321
N-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 141113146
3-[[1-[5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333360
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The IUPAC name of N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine (CID 68886951) is N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The canonical SMILES for N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine is CNCc1cncc(-c2cnc3c(c2)c(-c2nc4cc(OC(F)(F)F)ccc4n2COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)c1.
What is the InChIKey of N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The InChIKey is IRVHQMPSJFKPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O3Si2/c1-37-17-23-14-24(19-38-18-23)25-15-27-30(41-43(31(27)39-20-25)22-45-11-13-48(5,6)7)32-40-28-16-26(46-33(34,35)36)8-9-29(28)42(32)21-44-10-12-47(2,3)4/h8-9,14-16,18-20,37H,10-13,17,21-22H2,1-7H3.
What are the key properties of N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine has a molecular weight of 699.93 g/mol, XLogP of 7.75, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 68886951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).