3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C23H18F2N6O3 — CID 86269576

IUPAC3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1CN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2
InChIInChI=1S/C23H18F2N6O3/c24-15-4-2-1-3-13(15)10-31-19(17-5-6-34-29-17)7-18(28-31)20-26-9-16(25)21(27-20)30-11-14-8-23(14,12-30)22(32)33/h1-7,9,14H,8,10-12H2,(H,32,33)
InChIKeySVHPEPVBCDJGQK-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.23
Rot. Bonds6

About 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 86269576) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID86269576
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1CN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2
InChIInChI=1S/C23H18F2N6O3/c24-15-4-2-1-3-13(15)10-31-19(17-5-6-34-29-17)7-18(28-31)20-26-9-16(25)21(27-20)30-11-14-8-23(14,12-30)22(32)33/h1-7,9,14H,8,10-12H2,(H,32,33)
InChIKeySVHPEPVBCDJGQK-UHFFFAOYSA-N
XLogP3.23
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 86269576) is 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)C12CC1CN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2.
What is the InChIKey of 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is SVHPEPVBCDJGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c24-15-4-2-1-3-13(15)10-31-19(17-5-6-34-29-17)7-18(28-31)20-26-9-16(25)21(27-20)30-11-14-8-23(14,12-30)22(32)33/h1-7,9,14H,8,10-12H2,(H,32,33).
What are the key properties of 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 86269576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).