tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate

C24H24F4N4O2 — CID 169259380

IUPACtert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1
InChIInChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-12-18(25)19(13-32)31-21-16-5-4-10-29-20(16)17(11-30-21)14-6-8-15(9-7-14)24(26,27)28/h4-11,18-19H,12-13H2,1-3H3,(H,30,31)/t18-,19+/m0/s1
InChIKeyMOTYYPARIJFSLG-RBUKOAKNSA-N
MW476.47 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 169259380) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID169259380
Molecular FormulaC24H24F4N4O2
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1
InChIInChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-12-18(25)19(13-32)31-21-16-5-4-10-29-20(16)17(11-30-21)14-6-8-15(9-7-14)24(26,27)28/h4-11,18-19H,12-13H2,1-3H3,(H,30,31)/t18-,19+/m0/s1
InChIKeyMOTYYPARIJFSLG-RBUKOAKNSA-N
XLogP5.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate (CID 169259380) is tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MOTYYPARIJFSLG-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-12-18(25)19(13-32)31-21-16-5-4-10-29-20(16)17(11-30-21)14-6-8-15(9-7-14)24(26,27)28/h4-11,18-19H,12-13H2,1-3H3,(H,30,31)/t18-,19+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169259380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).