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

C23H20F2N6O4 — CID 86269166

IUPAC1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)C1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H20F2N6O4/c24-15-4-2-1-3-14(15)13-31-19(17-5-10-35-29-17)11-18(28-31)20-26-12-16(25)21(27-20)30-8-6-23(34,7-9-30)22(32)33/h1-5,10-12,34H,6-9,13H2,(H,32,33)
InChIKeyHKJFXQWYHATNLE-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.74
Rot. Bonds6

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

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 86269166) has the molecular formula C23H20F2N6O4 and a molecular weight of 482.45 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]-4-hydroxypiperidine-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]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID86269166
Molecular FormulaC23H20F2N6O4
Molecular Weight482.45 g/mol
Exact Mass482.15
IUPAC Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)C1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H20F2N6O4/c24-15-4-2-1-3-14(15)13-31-19(17-5-10-35-29-17)11-18(28-31)20-26-12-16(25)21(27-20)30-8-6-23(34,7-9-30)22(32)33/h1-5,10-12,34H,6-9,13H2,(H,32,33)
InChIKeyHKJFXQWYHATNLE-UHFFFAOYSA-N
XLogP2.74
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-4-hydroxypiperidine-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]-4-hydroxypiperidine-4-carboxylic acid (CID 86269166) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-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]-4-hydroxypiperidine-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]-4-hydroxypiperidine-4-carboxylic acid is O=C(O)C1(O)CCN(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]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is HKJFXQWYHATNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O4/c24-15-4-2-1-3-14(15)13-31-19(17-5-10-35-29-17)11-18(28-31)20-26-12-16(25)21(27-20)30-8-6-23(34,7-9-30)22(32)33/h1-5,10-12,34H,6-9,13H2,(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]-4-hydroxypiperidine-4-carboxylic acid?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 482.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 86269166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).