[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid

C18H25BFN3O4 — CID 178042719

IUPAC[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1n1nc(B(O)O)c2ccc(F)cc21
InChIInChI=1S/C18H25BFN3O4/c1-11-10-22(17(24)27-18(2,3)4)8-7-14(11)23-15-9-12(20)5-6-13(15)16(21-23)19(25)26/h5-6,9,11,14,25-26H,7-8,10H2,1-4H3/t11-,14+/m1/s1
InChIKeyMIWWFJNAXWQCBJ-RISCZKNCSA-N
MW377.23 g/mol
LogP1.67
Rot. Bonds2

About [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid

[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid (PubChem CID 178042719) has the molecular formula C18H25BFN3O4 and a molecular weight of 377.23 g/mol. Its IUPAC name is [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid.

Molecular Properties

Compound Name[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid
PubChem CID178042719
Molecular FormulaC18H25BFN3O4
Molecular Weight377.23 g/mol
Exact Mass377.19
IUPAC Name[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1n1nc(B(O)O)c2ccc(F)cc21
InChIInChI=1S/C18H25BFN3O4/c1-11-10-22(17(24)27-18(2,3)4)8-7-14(11)23-15-9-12(20)5-6-13(15)16(21-23)19(25)26/h5-6,9,11,14,25-26H,7-8,10H2,1-4H3/t11-,14+/m1/s1
InChIKeyMIWWFJNAXWQCBJ-RISCZKNCSA-N
XLogP1.67
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid?
The IUPAC name of [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid (CID 178042719) is [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid.
What is the SMILES notation for [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid?
The canonical SMILES for [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1n1nc(B(O)O)c2ccc(F)cc21.
What is the InChIKey of [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid?
The InChIKey is MIWWFJNAXWQCBJ-RISCZKNCSA-N. The full InChI is InChI=1S/C18H25BFN3O4/c1-11-10-22(17(24)27-18(2,3)4)8-7-14(11)23-15-9-12(20)5-6-13(15)16(21-23)19(25)26/h5-6,9,11,14,25-26H,7-8,10H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid?
[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid has a molecular weight of 377.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid is sourced from PubChem (CID 178042719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).