6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine

C29H43F4IN4O3SSi2 — CID 131744402

IUPAC6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine
SMILESCSCCNc1nc(-c2cc(F)c(OCOCC[Si](C)(C)C)cc2CC(F)(F)F)cc2c1c(I)nn2COCC[Si](C)(C)C
InChIInChI=1S/C29H43F4IN4O3SSi2/c1-42-11-8-35-28-26-24(38(37-27(26)34)18-39-9-12-43(2,3)4)16-23(36-28)21-15-22(30)25(14-20(21)17-29(31,32)33)41-19-40-10-13-44(5,6)7/h14-16H,8-13,17-19H2,1-7H3,(H,35,36)
InChIKeyULRAVGKCBBTYFI-UHFFFAOYSA-N
MW786.82 g/mol
LogP8.73
Rot. Bonds17

About 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine

6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 131744402) has the molecular formula C29H43F4IN4O3SSi2 and a molecular weight of 786.82 g/mol. Its IUPAC name is 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound Name6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine
PubChem CID131744402
Molecular FormulaC29H43F4IN4O3SSi2
Molecular Weight786.82 g/mol
Exact Mass786.16
IUPAC Name6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine
SMILESCSCCNc1nc(-c2cc(F)c(OCOCC[Si](C)(C)C)cc2CC(F)(F)F)cc2c1c(I)nn2COCC[Si](C)(C)C
InChIInChI=1S/C29H43F4IN4O3SSi2/c1-42-11-8-35-28-26-24(38(37-27(26)34)18-39-9-12-43(2,3)4)16-23(36-28)21-15-22(30)25(14-20(21)17-29(31,32)33)41-19-40-10-13-44(5,6)7/h14-16H,8-13,17-19H2,1-7H3,(H,35,36)
InChIKeyULRAVGKCBBTYFI-UHFFFAOYSA-N
XLogP8.73
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 58.73
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine (CID 131744402) is 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine is CSCCNc1nc(-c2cc(F)c(OCOCC[Si](C)(C)C)cc2CC(F)(F)F)cc2c1c(I)nn2COCC[Si](C)(C)C.
What is the InChIKey of 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is ULRAVGKCBBTYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F4IN4O3SSi2/c1-42-11-8-35-28-26-24(38(37-27(26)34)18-39-9-12-43(2,3)4)16-23(36-28)21-15-22(30)25(14-20(21)17-29(31,32)33)41-19-40-10-13-44(5,6)7/h14-16H,8-13,17-19H2,1-7H3,(H,35,36).
What are the key properties of 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine?
6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 786.82 g/mol, XLogP of 8.73, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-(2,2,2-trifluoroethyl)-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-iodo-N-(2-methylsulfanylethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 131744402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).