N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide

C18H22FN3O2 — CID 42153757

IUPACN-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-18(2)8-15(21-17(23)11-24-3)14-10-20-22(16(14)9-18)13-6-4-12(19)5-7-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeySZLQZACHJAXQBQ-HNNXBMFYSA-N
MW331.39 g/mol
LogP2.79
Rot. Bonds4

About N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide

N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide (PubChem CID 42153757) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
PubChem CID42153757
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-18(2)8-15(21-17(23)11-24-3)14-10-20-22(16(14)9-18)13-6-4-12(19)5-7-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeySZLQZACHJAXQBQ-HNNXBMFYSA-N
XLogP2.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide?
The IUPAC name of N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide (CID 42153757) is N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide?
The InChIKey is SZLQZACHJAXQBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2)8-15(21-17(23)11-24-3)14-10-20-22(16(14)9-18)13-6-4-12(19)5-7-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide?
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide has a molecular weight of 331.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 42153757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).