tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H33FN6O7 — CID 68955900

IUPACtert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C34H33FN6O7/c1-34(2,3)47-33(44)41-14-6-9-27(41)31(42)38-22-8-5-7-20(15-22)24-17-26(23-11-10-21(35)16-29(23)46-19-45-4)39-30(25(24)18-36)40-32(43)28-12-13-37-48-28/h5,7-8,10-13,15-17,27H,6,9,14,19H2,1-4H3,(H,38,42)(H,39,40,43)/t27-/m1/s1
InChIKeyGVQRIKJESBHGBT-HHHXNRCGSA-N
MW656.67 g/mol
LogP5.99
Rot. Bonds9

About tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 68955900) has the molecular formula C34H33FN6O7 and a molecular weight of 656.67 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID68955900
Molecular FormulaC34H33FN6O7
Molecular Weight656.67 g/mol
Exact Mass656.24
IUPAC Nametert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C34H33FN6O7/c1-34(2,3)47-33(44)41-14-6-9-27(41)31(42)38-22-8-5-7-20(15-22)24-17-26(23-11-10-21(35)16-29(23)46-19-45-4)39-30(25(24)18-36)40-32(43)28-12-13-37-48-28/h5,7-8,10-13,15-17,27H,6,9,14,19H2,1-4H3,(H,38,42)(H,39,40,43)/t27-/m1/s1
InChIKeyGVQRIKJESBHGBT-HHHXNRCGSA-N
XLogP5.99
TPSA168.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 68955900) is tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GVQRIKJESBHGBT-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33FN6O7/c1-34(2,3)47-33(44)41-14-6-9-27(41)31(42)38-22-8-5-7-20(15-22)24-17-26(23-11-10-21(35)16-29(23)46-19-45-4)39-30(25(24)18-36)40-32(43)28-12-13-37-48-28/h5,7-8,10-13,15-17,27H,6,9,14,19H2,1-4H3,(H,38,42)(H,39,40,43)/t27-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 656.67 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68955900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).