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

C21H22F3N5O4 — CID 118019820

IUPACtert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H22F3N5O4/c1-20(2,3)33-19(32)29-10-14(30)7-16(29)18(31)26-9-13-6-15(28-11-27-13)12-4-5-17(25-8-12)21(22,23)24/h4-6,8,11,16H,7,9-10H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyWMAFWKXZWZIARR-INIZCTEOSA-N
MW465.43 g/mol
LogP2.75
Rot. Bonds4

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

tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118019820) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118019820
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Nametert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H22F3N5O4/c1-20(2,3)33-19(32)29-10-14(30)7-16(29)18(31)26-9-13-6-15(28-11-27-13)12-4-5-17(25-8-12)21(22,23)24/h4-6,8,11,16H,7,9-10H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyWMAFWKXZWZIARR-INIZCTEOSA-N
XLogP2.75
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118019820) is tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WMAFWKXZWZIARR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-20(2,3)33-19(32)29-10-14(30)7-16(29)18(31)26-9-13-6-15(28-11-27-13)12-4-5-17(25-8-12)21(22,23)24/h4-6,8,11,16H,7,9-10H2,1-3H3,(H,26,31)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118019820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).