(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine

C12H17FIN3O — CID 146487761

IUPAC(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESCc1c(I)cnn1[C@@H]1CCN(C2COC2)C[C@@H]1F
InChIInChI=1S/C12H17FIN3O/c1-8-11(14)4-15-17(8)12-2-3-16(5-10(12)13)9-6-18-7-9/h4,9-10,12H,2-3,5-7H2,1H3/t10-,12+/m0/s1
InChIKeyJXZDGRMETBGAHP-CMPLNLGQSA-N
MW365.19 g/mol
LogP1.78
Rot. Bonds2

About (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine

(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine (PubChem CID 146487761) has the molecular formula C12H17FIN3O and a molecular weight of 365.19 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine
PubChem CID146487761
Molecular FormulaC12H17FIN3O
Molecular Weight365.19 g/mol
Exact Mass365.04
IUPAC Name(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESCc1c(I)cnn1[C@@H]1CCN(C2COC2)C[C@@H]1F
InChIInChI=1S/C12H17FIN3O/c1-8-11(14)4-15-17(8)12-2-3-16(5-10(12)13)9-6-18-7-9/h4,9-10,12H,2-3,5-7H2,1H3/t10-,12+/m0/s1
InChIKeyJXZDGRMETBGAHP-CMPLNLGQSA-N
XLogP1.78
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-amine
CID 118288785
3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288788
5-chloro-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
CID 118288869
5-chloro-1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
CID 118288846
(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-(3-propan-2-ylcyclobutyl)piperidine
CID 162486463
3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156766754
4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole
CID 90382918
4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 140765968
6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine
CID 146329839
4-(5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 141336749
2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine
CID 158269411
1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
CID 146552640

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The IUPAC name of (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine (CID 146487761) is (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The canonical SMILES for (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine is Cc1c(I)cnn1[C@@H]1CCN(C2COC2)C[C@@H]1F.
What is the InChIKey of (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The InChIKey is JXZDGRMETBGAHP-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H17FIN3O/c1-8-11(14)4-15-17(8)12-2-3-16(5-10(12)13)9-6-18-7-9/h4,9-10,12H,2-3,5-7H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
(3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine has a molecular weight of 365.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 146487761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).