3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

C22H20F2N6O — CID 86267316

IUPAC3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESCC1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H20F2N6O/c1-14-5-4-9-29(14)22-17(24)12-25-21(26-22)19-11-20(18-8-10-31-28-18)30(27-19)13-15-6-2-3-7-16(15)23/h2-3,6-8,10-12,14H,4-5,9,13H2,1H3
InChIKeyDWBUJTOPCRUGSO-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.31
Rot. Bonds5

About 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 86267316) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID86267316
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESCC1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H20F2N6O/c1-14-5-4-9-29(14)22-17(24)12-25-21(26-22)19-11-20(18-8-10-31-28-18)30(27-19)13-15-6-2-3-7-16(15)23/h2-3,6-8,10-12,14H,4-5,9,13H2,1H3
InChIKeyDWBUJTOPCRUGSO-UHFFFAOYSA-N
XLogP4.31
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 86267316) is 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is CC1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is DWBUJTOPCRUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-14-5-4-9-29(14)22-17(24)12-25-21(26-22)19-11-20(18-8-10-31-28-18)30(27-19)13-15-6-2-3-7-16(15)23/h2-3,6-8,10-12,14H,4-5,9,13H2,1H3.
What are the key properties of 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 422.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 86267316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).