6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine

C17H21BF3N3O2 — CID 175843039

IUPAC6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine
SMILESCC1(C)OB([C@H]2CC2c2cnc3cnn(CC(F)(F)F)c3c2)OC1(C)C
InChIInChI=1S/C17H21BF3N3O2/c1-15(2)16(3,4)26-18(25-15)12-6-11(12)10-5-14-13(22-7-10)8-23-24(14)9-17(19,20)21/h5,7-8,11-12H,6,9H2,1-4H3/t11?,12-/m0/s1
InChIKeyMVOIVYAQTDXJPD-KIYNQFGBSA-N
MW367.18 g/mol
LogP3.94
Rot. Bonds3

About 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine

6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine (PubChem CID 175843039) has the molecular formula C17H21BF3N3O2 and a molecular weight of 367.18 g/mol. Its IUPAC name is 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine
PubChem CID175843039
Molecular FormulaC17H21BF3N3O2
Molecular Weight367.18 g/mol
Exact Mass367.17
IUPAC Name6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine
SMILESCC1(C)OB([C@H]2CC2c2cnc3cnn(CC(F)(F)F)c3c2)OC1(C)C
InChIInChI=1S/C17H21BF3N3O2/c1-15(2)16(3,4)26-18(25-15)12-6-11(12)10-5-14-13(22-7-10)8-23-24(14)9-17(19,20)21/h5,7-8,11-12H,6,9H2,1-4H3/t11?,12-/m0/s1
InChIKeyMVOIVYAQTDXJPD-KIYNQFGBSA-N
XLogP3.94
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
CID 157032532
3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
CID 176634358
5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine
CID 157034876
6-chloro-3-fluoro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033460
2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155904864
4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
CID 176660363
6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 174040197
6-[(1S,2S)-2-ethylcyclopropyl]-1-(2,2,2-trifluoroethyl)indazole
CID 157034796
4,4,5,5-tetramethyl-2-[(1S,2S)-2-(2,4,6-trifluorophenyl)cyclopropyl]-1,3,2-dioxaborolane
CID 176634290
5-chloro-2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]pyridine
CID 157033362
1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole
CID 122393773
N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane
CID 165403053

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine?
The IUPAC name of 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine (CID 175843039) is 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine.
What is the SMILES notation for 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine?
The canonical SMILES for 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine is CC1(C)OB([C@H]2CC2c2cnc3cnn(CC(F)(F)F)c3c2)OC1(C)C.
What is the InChIKey of 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine?
The InChIKey is MVOIVYAQTDXJPD-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H21BF3N3O2/c1-15(2)16(3,4)26-18(25-15)12-6-11(12)10-5-14-13(22-7-10)8-23-24(14)9-17(19,20)21/h5,7-8,11-12H,6,9H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine?
6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine has a molecular weight of 367.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 175843039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).