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

C23H20F2N6O3 — CID 90446245

IUPAC1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H20F2N6O3/c24-16-4-2-1-3-15(16)13-31-20(18-7-10-34-29-18)11-19(28-31)21-26-12-17(25)22(27-21)30-8-5-14(6-9-30)23(32)33/h1-4,7,10-12,14H,5-6,8-9,13H2,(H,32,33)
InChIKeyAFUGUPGCIVYFJO-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.62
Rot. Bonds6

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

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 90446245) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID90446245
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H20F2N6O3/c24-16-4-2-1-3-15(16)13-31-20(18-7-10-34-29-18)11-19(28-31)21-26-12-17(25)22(27-21)30-8-5-14(6-9-30)23(32)33/h1-4,7,10-12,14H,5-6,8-9,13H2,(H,32,33)
InChIKeyAFUGUPGCIVYFJO-UHFFFAOYSA-N
XLogP3.62
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 90446245) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is AFUGUPGCIVYFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c24-16-4-2-1-3-15(16)13-31-20(18-7-10-34-29-18)11-19(28-31)21-26-12-17(25)22(27-21)30-8-5-14(6-9-30)23(32)33/h1-4,7,10-12,14H,5-6,8-9,13H2,(H,32,33).
What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90446245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).