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

C26H27F2N7O3 — CID 90445786

IUPACtert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
InChIInChI=1S/C26H27F2N7O3/c1-26(2,3)38-25(36)30-17-8-10-34(15-17)24-19(28)13-29-23(31-24)21-12-22(20-9-11-37-33-20)35(32-21)14-16-6-4-5-7-18(16)27/h4-7,9,11-13,17H,8,10,14-15H2,1-3H3,(H,30,36)
InChIKeyARXHNVFYXDDTCC-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.43
Rot. Bonds6

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

tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 90445786) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID90445786
Molecular FormulaC26H27F2N7O3
Molecular Weight523.54 g/mol
Exact Mass523.21
IUPAC Nametert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
InChIInChI=1S/C26H27F2N7O3/c1-26(2,3)38-25(36)30-17-8-10-34(15-17)24-19(28)13-29-23(31-24)21-12-22(20-9-11-37-33-20)35(32-21)14-16-6-4-5-7-18(16)27/h4-7,9,11-13,17H,8,10,14-15H2,1-3H3,(H,30,36)
InChIKeyARXHNVFYXDDTCC-UHFFFAOYSA-N
XLogP4.43
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 90445786) is tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.
What is the InChIKey of tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is ARXHNVFYXDDTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-26(2,3)38-25(36)30-17-8-10-34(15-17)24-19(28)13-29-23(31-24)21-12-22(20-9-11-37-33-20)35(32-21)14-16-6-4-5-7-18(16)27/h4-7,9,11-13,17H,8,10,14-15H2,1-3H3,(H,30,36).
What are the key properties of tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 523.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90445786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).