tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C21H23F4N5O3 — CID 118008220

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H23F4N5O3/c1-20(2,3)33-19(32)30-10-13(22)6-16(30)18(31)27-9-14-7-15(29-11-28-14)12-4-5-17(26-8-12)21(23,24)25/h4-5,7-8,11,13,16H,6,9-10H2,1-3H3,(H,27,31)/t13-,16+/m1/s1
InChIKeyCAYYQKZUMAICSV-CJNGLKHVSA-N
MW469.44 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118008220) has the molecular formula C21H23F4N5O3 and a molecular weight of 469.44 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118008220
Molecular FormulaC21H23F4N5O3
Molecular Weight469.44 g/mol
Exact Mass469.17
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H23F4N5O3/c1-20(2,3)33-19(32)30-10-13(22)6-16(30)18(31)27-9-14-7-15(29-11-28-14)12-4-5-17(26-8-12)21(23,24)25/h4-5,7-8,11,13,16H,6,9-10H2,1-3H3,(H,27,31)/t13-,16+/m1/s1
InChIKeyCAYYQKZUMAICSV-CJNGLKHVSA-N
XLogP3.52
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118008220) is tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CAYYQKZUMAICSV-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H23F4N5O3/c1-20(2,3)33-19(32)30-10-13(22)6-16(30)18(31)27-9-14-7-15(29-11-28-14)12-4-5-17(26-8-12)21(23,24)25/h4-5,7-8,11,13,16H,6,9-10H2,1-3H3,(H,27,31)/t13-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 469.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118008220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).