[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid

C22H27BFN5O2S — CID 58752183

IUPAC[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC(C)C)cs2)CC1
InChIInChI=1S/C22H27BFN5O2S/c1-13(2)25-21(30)17-12-32-22(26-17)18-19(14-4-6-16(24)7-5-14)27-28-20(18)15-8-10-29(11-9-15)23(3)31/h4-7,12-13,15,31H,8-11H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyHHBQHUNRDHOETC-UHFFFAOYSA-N
MW455.37 g/mol
LogP3.77
Rot. Bonds6

About [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid

[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 58752183) has the molecular formula C22H27BFN5O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
PubChem CID58752183
Molecular FormulaC22H27BFN5O2S
Molecular Weight455.37 g/mol
Exact Mass455.20
IUPAC Name[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC(C)C)cs2)CC1
InChIInChI=1S/C22H27BFN5O2S/c1-13(2)25-21(30)17-12-32-22(26-17)18-19(14-4-6-16(24)7-5-14)27-28-20(18)15-8-10-29(11-9-15)23(3)31/h4-7,12-13,15,31H,8-11H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyHHBQHUNRDHOETC-UHFFFAOYSA-N
XLogP3.77
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.77
H-Bond Donors ≤ 53
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 [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid (CID 58752183) is [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC(C)C)cs2)CC1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is HHBQHUNRDHOETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BFN5O2S/c1-13(2)25-21(30)17-12-32-22(26-17)18-19(14-4-6-16(24)7-5-14)27-28-20(18)15-8-10-29(11-9-15)23(3)31/h4-7,12-13,15,31H,8-11H2,1-3H3,(H,25,30)(H,27,28).
What are the key properties of [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 455.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58752183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).