3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C20H21F2N5O5 — CID 146192376

IUPAC3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCC(C)(O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
InChIInChI=1S/C20H21F2N5O5/c1-19(2,30)20(21,22)32-14-5-4-13(26-7-3-6-23-26)16-15(14)24-17(31-16)25-9-11-8-12(10-25)27(11)18(28)29/h3-7,11-12,30H,8-10H2,1-2H3,(H,28,29)
InChIKeyCAGHAKDQKPYKHQ-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.70
Rot. Bonds5

About 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146192376) has the molecular formula C20H21F2N5O5 and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146192376
Molecular FormulaC20H21F2N5O5
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCC(C)(O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
InChIInChI=1S/C20H21F2N5O5/c1-19(2,30)20(21,22)32-14-5-4-13(26-7-3-6-23-26)16-15(14)24-17(31-16)25-9-11-8-12(10-25)27(11)18(28)29/h3-7,11-12,30H,8-10H2,1-2H3,(H,28,29)
InChIKeyCAGHAKDQKPYKHQ-UHFFFAOYSA-N
XLogP2.70
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146192376) is 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is CC(C)(O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12.
What is the InChIKey of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is CAGHAKDQKPYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O5/c1-19(2,30)20(21,22)32-14-5-4-13(26-7-3-6-23-26)16-15(14)24-17(31-16)25-9-11-8-12(10-25)27(11)18(28)29/h3-7,11-12,30H,8-10H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 449.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146192376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).