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

C23H26F4N4O3 — CID 118019881

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H26F4N4O3/c1-13-9-28-16(8-17(13)14-5-6-19(29-10-14)23(25,26)27)11-30-20(32)18-7-15(24)12-31(18)21(33)34-22(2,3)4/h5-6,8-10,15,18H,7,11-12H2,1-4H3,(H,30,32)/t15-,18+/m1/s1
InChIKeyQIXKMSUPTSQBSR-QAPCUYQASA-N
MW482.48 g/mol
LogP4.43
Rot. Bonds4

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

tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118019881) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118019881
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H26F4N4O3/c1-13-9-28-16(8-17(13)14-5-6-19(29-10-14)23(25,26)27)11-30-20(32)18-7-15(24)12-31(18)21(33)34-22(2,3)4/h5-6,8-10,15,18H,7,11-12H2,1-4H3,(H,30,32)/t15-,18+/m1/s1
InChIKeyQIXKMSUPTSQBSR-QAPCUYQASA-N
XLogP4.43
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118019881) is tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QIXKMSUPTSQBSR-QAPCUYQASA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-13-9-28-16(8-17(13)14-5-6-19(29-10-14)23(25,26)27)11-30-20(32)18-7-15(24)12-31(18)21(33)34-22(2,3)4/h5-6,8-10,15,18H,7,11-12H2,1-4H3,(H,30,32)/t15-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118019881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).