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

C23H29F2N3O2Si — CID 10072215

IUPACN-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(-c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C23H29F2N3O2Si/c1-5-6-22(29)26-23-20-8-7-16(17-11-18(24)14-19(25)12-17)13-21(20)28(27-23)15-30-9-10-31(2,3)4/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H,26,27,29)
InChIKeyPBJMBODDUYVBDP-UHFFFAOYSA-N
MW445.59 g/mol
LogP6.03
Rot. Bonds9

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

N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide (PubChem CID 10072215) has the molecular formula C23H29F2N3O2Si and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
PubChem CID10072215
Molecular FormulaC23H29F2N3O2Si
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(-c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C23H29F2N3O2Si/c1-5-6-22(29)26-23-20-8-7-16(17-11-18(24)14-19(25)12-17)13-21(20)28(27-23)15-30-9-10-31(2,3)4/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H,26,27,29)
InChIKeyPBJMBODDUYVBDP-UHFFFAOYSA-N
XLogP6.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The IUPAC name of N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide (CID 10072215) is N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide.
What is the SMILES notation for N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The canonical SMILES for N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide is CCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(-c3cc(F)cc(F)c3)ccc12.
What is the InChIKey of N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The InChIKey is PBJMBODDUYVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O2Si/c1-5-6-22(29)26-23-20-8-7-16(17-11-18(24)14-19(25)12-17)13-21(20)28(27-23)15-30-9-10-31(2,3)4/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H,26,27,29).
What are the key properties of N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide has a molecular weight of 445.59 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide is sourced from PubChem (CID 10072215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).