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

C22H26F3N5O4 — CID 118019922

IUPACtert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26F3N5O4/c1-20(2,3)34-19(32)30-11-21(4,33)8-16(30)18(31)27-10-14-7-15(29-12-28-14)13-5-6-17(26-9-13)22(23,24)25/h5-7,9,12,16,33H,8,10-11H2,1-4H3,(H,27,31)/t16-,21?/m0/s1
InChIKeyLXXXGXBVFUOEKC-BJQOMGFOSA-N
MW481.48 g/mol
LogP2.93
Rot. Bonds4

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

tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118019922) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118019922
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26F3N5O4/c1-20(2,3)34-19(32)30-11-21(4,33)8-16(30)18(31)27-10-14-7-15(29-12-28-14)13-5-6-17(26-9-13)22(23,24)25/h5-7,9,12,16,33H,8,10-11H2,1-4H3,(H,27,31)/t16-,21?/m0/s1
InChIKeyLXXXGXBVFUOEKC-BJQOMGFOSA-N
XLogP2.93
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118019922) is tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LXXXGXBVFUOEKC-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-20(2,3)34-19(32)30-11-21(4,33)8-16(30)18(31)27-10-14-7-15(29-12-28-14)13-5-6-17(26-9-13)22(23,24)25/h5-7,9,12,16,33H,8,10-11H2,1-4H3,(H,27,31)/t16-,21?/m0/s1.
What are the key properties of tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118019922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).