N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide

C17H24BrF2N3O2Si — CID 10095181

IUPACN-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2c(F)c(F)c(Br)cc12
InChIInChI=1S/C17H24BrF2N3O2Si/c1-5-6-13(24)21-17-11-9-12(18)14(19)15(20)16(11)23(22-17)10-25-7-8-26(2,3)4/h9H,5-8,10H2,1-4H3,(H,21,22,24)
InChIKeyQYUOATCXTVZREV-UHFFFAOYSA-N
MW448.38 g/mol
LogP5.13
Rot. Bonds8

About N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide

N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide (PubChem CID 10095181) has the molecular formula C17H24BrF2N3O2Si and a molecular weight of 448.38 g/mol. Its IUPAC name is N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
PubChem CID10095181
Molecular FormulaC17H24BrF2N3O2Si
Molecular Weight448.38 g/mol
Exact Mass447.08
IUPAC NameN-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2c(F)c(F)c(Br)cc12
InChIInChI=1S/C17H24BrF2N3O2Si/c1-5-6-13(24)21-17-11-9-12(18)14(19)15(20)16(11)23(22-17)10-25-7-8-26(2,3)4/h9H,5-8,10H2,1-4H3,(H,21,22,24)
InChIKeyQYUOATCXTVZREV-UHFFFAOYSA-N
XLogP5.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The IUPAC name of N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide (CID 10095181) is N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide.
What is the SMILES notation for N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The canonical SMILES for N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide is CCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2c(F)c(F)c(Br)cc12.
What is the InChIKey of N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The InChIKey is QYUOATCXTVZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N3O2Si/c1-5-6-13(24)21-17-11-9-12(18)14(19)15(20)16(11)23(22-17)10-25-7-8-26(2,3)4/h9H,5-8,10H2,1-4H3,(H,21,22,24).
What are the key properties of N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide has a molecular weight of 448.38 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-6,7-difluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide is sourced from PubChem (CID 10095181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).