1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol

C23H22F2N6O3 — CID 90445844

IUPAC1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILESOCC1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H22F2N6O3/c24-16-4-2-1-3-15(16)13-31-20(18-5-10-34-29-18)11-19(28-31)21-26-12-17(25)22(27-21)30-8-6-23(33,14-32)7-9-30/h1-5,10-12,32-33H,6-9,13-14H2
InChIKeyUYUZFMZUZPDRGC-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.65
Rot. Bonds6

About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol (PubChem CID 90445844) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 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-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
PubChem CID90445844
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILESOCC1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H22F2N6O3/c24-16-4-2-1-3-15(16)13-31-20(18-5-10-34-29-18)11-19(28-31)21-26-12-17(25)22(27-21)30-8-6-23(33,14-32)7-9-30/h1-5,10-12,32-33H,6-9,13-14H2
InChIKeyUYUZFMZUZPDRGC-UHFFFAOYSA-N
XLogP2.65
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.65
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-(hydroxymethyl)piperidin-4-ol?
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-(hydroxymethyl)piperidin-4-ol (CID 90445844) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol.
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-(hydroxymethyl)piperidin-4-ol?
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-(hydroxymethyl)piperidin-4-ol is OCC1(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-(hydroxymethyl)piperidin-4-ol?
The InChIKey is UYUZFMZUZPDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c24-16-4-2-1-3-15(16)13-31-20(18-5-10-34-29-18)11-19(28-31)21-26-12-17(25)22(27-21)30-8-6-23(33,14-32)7-9-30/h1-5,10-12,32-33H,6-9,13-14H2.
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-(hydroxymethyl)piperidin-4-ol?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol has a molecular weight of 468.46 g/mol, XLogP of 2.65, 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-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 90445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).