1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine

C15H23FIN3 — CID 118161671

IUPAC1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(F)(CN(C)C)C[C@@H]12
InChIInChI=1S/C15H23FIN3/c1-9(2)20-12(5-13(17)18-20)14-10-6-15(16,7-11(10)14)8-19(3)4/h5,9-11,14H,6-8H2,1-4H3/t10-,11+,14?,15?
InChIKeySFKFEZYPMVUJRC-MPLXBHQASA-N
MW391.27 g/mol
LogP3.46
Rot. Bonds4

About 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine

1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine (PubChem CID 118161671) has the molecular formula C15H23FIN3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine
PubChem CID118161671
Molecular FormulaC15H23FIN3
Molecular Weight391.27 g/mol
Exact Mass391.09
IUPAC Name1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(F)(CN(C)C)C[C@@H]12
InChIInChI=1S/C15H23FIN3/c1-9(2)20-12(5-13(17)18-20)14-10-6-15(16,7-11(10)14)8-19(3)4/h5,9-11,14H,6-8H2,1-4H3/t10-,11+,14?,15?
InChIKeySFKFEZYPMVUJRC-MPLXBHQASA-N
XLogP3.46
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine (CID 118161671) is 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine is CC(C)n1nc(I)cc1C1[C@H]2CC(F)(CN(C)C)C[C@@H]12.
What is the InChIKey of 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine?
The InChIKey is SFKFEZYPMVUJRC-MPLXBHQASA-N. The full InChI is InChI=1S/C15H23FIN3/c1-9(2)20-12(5-13(17)18-20)14-10-6-15(16,7-11(10)14)8-19(3)4/h5,9-11,14H,6-8H2,1-4H3/t10-,11+,14?,15?.
What are the key properties of 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine?
1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine has a molecular weight of 391.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 118161671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).