tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate

C25H25F2N7O3 — CID 90445828

IUPACtert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C25H25F2N7O3/c1-25(2,3)37-24(35)34-11-6-10-33(34)23-18(27)14-28-22(29-23)20-13-21(19-9-12-36-31-19)32(30-20)15-16-7-4-5-8-17(16)26/h4-5,7-9,12-14H,6,10-11,15H2,1-3H3
InChIKeyNPQZXCFWCIGQQK-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate

tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate (PubChem CID 90445828) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate
PubChem CID90445828
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Nametert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C25H25F2N7O3/c1-25(2,3)37-24(35)34-11-6-10-33(34)23-18(27)14-28-22(29-23)20-13-21(19-9-12-36-31-19)32(30-20)15-16-7-4-5-8-17(16)26/h4-5,7-9,12-14H,6,10-11,15H2,1-3H3
InChIKeyNPQZXCFWCIGQQK-UHFFFAOYSA-N
XLogP4.68
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate (CID 90445828) is tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate?
The InChIKey is NPQZXCFWCIGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-25(2,3)37-24(35)34-11-6-10-33(34)23-18(27)14-28-22(29-23)20-13-21(19-9-12-36-31-19)32(30-20)15-16-7-4-5-8-17(16)26/h4-5,7-9,12-14H,6,10-11,15H2,1-3H3.
What are the key properties of tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate?
tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 90445828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).