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

C26H27F2N7O4 — CID 90446157

IUPACtert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
InChIInChI=1S/C26H27F2N7O4/c1-25(2,3)39-24(36)34-14-26(37,15-34)13-30-22-18(28)11-29-23(31-22)20-10-21(19-8-9-38-33-19)35(32-20)12-16-6-4-5-7-17(16)27/h4-11,37H,12-15H2,1-3H3,(H,29,30,31)
InChIKeyIZQPNHJIBDTALW-UHFFFAOYSA-N
MW539.54 g/mol
LogP3.72
Rot. Bonds7

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

tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 90446157) has the molecular formula C26H27F2N7O4 and a molecular weight of 539.54 g/mol. Its IUPAC name is tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID90446157
Molecular FormulaC26H27F2N7O4
Molecular Weight539.54 g/mol
Exact Mass539.21
IUPAC Nametert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
InChIInChI=1S/C26H27F2N7O4/c1-25(2,3)39-24(36)34-14-26(37,15-34)13-30-22-18(28)11-29-23(31-22)20-10-21(19-8-9-38-33-19)35(32-20)12-16-6-4-5-7-17(16)27/h4-11,37H,12-15H2,1-3H3,(H,29,30,31)
InChIKeyIZQPNHJIBDTALW-UHFFFAOYSA-N
XLogP3.72
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate (CID 90446157) is tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.
What is the InChIKey of tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is IZQPNHJIBDTALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4/c1-25(2,3)39-24(36)34-14-26(37,15-34)13-30-22-18(28)11-29-23(31-22)20-10-21(19-8-9-38-33-19)35(32-20)12-16-6-4-5-7-17(16)27/h4-11,37H,12-15H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 539.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 90446157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).