tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H26F3N5O3 — CID 118019839

IUPACtert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N5O3/c1-13-5-7-17(30(13)20(32)33-21(2,3)4)19(31)27-11-15-9-16(29-12-28-15)14-6-8-18(26-10-14)22(23,24)25/h6,8-10,12-13,17H,5,7,11H2,1-4H3,(H,27,31)/t13-,17+/m1/s1
InChIKeyQZMXQQSHFGZXJF-DYVFJYSZSA-N
MW465.48 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118019839) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118019839
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Nametert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N5O3/c1-13-5-7-17(30(13)20(32)33-21(2,3)4)19(31)27-11-15-9-16(29-12-28-15)14-6-8-18(26-10-14)22(23,24)25/h6,8-10,12-13,17H,5,7,11H2,1-4H3,(H,27,31)/t13-,17+/m1/s1
InChIKeyQZMXQQSHFGZXJF-DYVFJYSZSA-N
XLogP3.96
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118019839) is tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is C[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QZMXQQSHFGZXJF-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-5-7-17(30(13)20(32)33-21(2,3)4)19(31)27-11-15-9-16(29-12-28-15)14-6-8-18(26-10-14)22(23,24)25/h6,8-10,12-13,17H,5,7,11H2,1-4H3,(H,27,31)/t13-,17+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-methyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118019839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).