4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid

C20H26BN5O2 — CID 143851195

IUPAC4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid
SMILESCC(C)(C)n1nccc1Nc1cccc(CC2(C(=O)O)CCB(C#N)CC2)n1
InChIInChI=1S/C20H26BN5O2/c1-19(2,3)26-17(7-12-23-26)25-16-6-4-5-15(24-16)13-20(18(27)28)8-10-21(14-22)11-9-20/h4-7,12H,8-11,13H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyLTGOQYAPCWVPDR-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.74
Rot. Bonds5

About 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid

4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid (PubChem CID 143851195) has the molecular formula C20H26BN5O2 and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid
PubChem CID143851195
Molecular FormulaC20H26BN5O2
Molecular Weight379.27 g/mol
Exact Mass379.22
IUPAC Name4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid
SMILESCC(C)(C)n1nccc1Nc1cccc(CC2(C(=O)O)CCB(C#N)CC2)n1
InChIInChI=1S/C20H26BN5O2/c1-19(2,3)26-17(7-12-23-26)25-16-6-4-5-15(24-16)13-20(18(27)28)8-10-21(14-22)11-9-20/h4-7,12H,8-11,13H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyLTGOQYAPCWVPDR-UHFFFAOYSA-N
XLogP3.74
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.74
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 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid?
The IUPAC name of 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid (CID 143851195) is 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid.
What is the SMILES notation for 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid?
The canonical SMILES for 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid is CC(C)(C)n1nccc1Nc1cccc(CC2(C(=O)O)CCB(C#N)CC2)n1.
What is the InChIKey of 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid?
The InChIKey is LTGOQYAPCWVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN5O2/c1-19(2,3)26-17(7-12-23-26)25-16-6-4-5-15(24-16)13-20(18(27)28)8-10-21(14-22)11-9-20/h4-7,12H,8-11,13H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid?
4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid has a molecular weight of 379.27 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-cyanoborinane-4-carboxylic acid is sourced from PubChem (CID 143851195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).