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

C23H18F4N6O3 — CID 90446272

IUPAC5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(F)(F)CN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H18F4N6O3/c24-14-4-2-1-3-13(14)11-33-19(16-6-8-36-31-16)9-17(30-33)20-28-10-15(25)21(29-20)32-12-23(26,27)7-5-18(32)22(34)35/h1-4,6,8-10,18H,5,7,11-12H2,(H,34,35)
InChIKeyQWBFYSKGDRTGHK-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.01
Rot. Bonds6

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

5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid (PubChem CID 90446272) has the molecular formula C23H18F4N6O3 and a molecular weight of 502.43 g/mol. Its IUPAC name is 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid
PubChem CID90446272
Molecular FormulaC23H18F4N6O3
Molecular Weight502.43 g/mol
Exact Mass502.14
IUPAC Name5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(F)(F)CN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H18F4N6O3/c24-14-4-2-1-3-13(14)11-33-19(16-6-8-36-31-16)9-17(30-33)20-28-10-15(25)21(29-20)32-12-23(26,27)7-5-18(32)22(34)35/h1-4,6,8-10,18H,5,7,11-12H2,(H,34,35)
InChIKeyQWBFYSKGDRTGHK-UHFFFAOYSA-N
XLogP4.01
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid (CID 90446272) is 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid is O=C(O)C1CCC(F)(F)CN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid?
The InChIKey is QWBFYSKGDRTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3/c24-14-4-2-1-3-13(14)11-33-19(16-6-8-36-31-16)9-17(30-33)20-28-10-15(25)21(29-20)32-12-23(26,27)7-5-18(32)22(34)35/h1-4,6,8-10,18H,5,7,11-12H2,(H,34,35).
What are the key properties of 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid?
5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid has a molecular weight of 502.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90446272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).