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

C22H25F4N5O3 — CID 118008259

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C22H25F4N5O3/c1-12-5-13(6-16(30-12)14-9-28-19(29-10-14)22(24,25)26)8-27-18(32)17-7-15(23)11-31(17)20(33)34-21(2,3)4/h5-6,9-10,15,17H,7-8,11H2,1-4H3,(H,27,32)/t15-,17+/m1/s1
InChIKeyNBXIGQUHDMCNEL-WBVHZDCISA-N
MW483.47 g/mol
LogP3.83
Rot. Bonds4

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

tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118008259) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118008259
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C22H25F4N5O3/c1-12-5-13(6-16(30-12)14-9-28-19(29-10-14)22(24,25)26)8-27-18(32)17-7-15(23)11-31(17)20(33)34-21(2,3)4/h5-6,9-10,15,17H,7-8,11H2,1-4H3,(H,27,32)/t15-,17+/m1/s1
InChIKeyNBXIGQUHDMCNEL-WBVHZDCISA-N
XLogP3.83
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.83
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-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118008259) is tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NBXIGQUHDMCNEL-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25F4N5O3/c1-12-5-13(6-16(30-12)14-9-28-19(29-10-14)22(24,25)26)8-27-18(32)17-7-15(23)11-31(17)20(33)34-21(2,3)4/h5-6,9-10,15,17H,7-8,11H2,1-4H3,(H,27,32)/t15-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 483.47 g/mol, XLogP of 3.83, 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-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118008259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).