tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

C25H29F4N5O3 — CID 122534155

IUPACtert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C2CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29F4N5O3/c1-13-18(26)8-20(34(13)23(36)37-24(2,3)4)21(35)31-9-15-7-19(30-12-17(15)14-5-6-14)16-10-32-22(33-11-16)25(27,28)29/h7,10-14,18,20H,5-6,8-9H2,1-4H3,(H,31,35)/t13-,18+,20-/m0/s1
InChIKeyXSGXQLPHFSKZLK-VIZZQPHQSA-N
MW523.53 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122534155) has the molecular formula C25H29F4N5O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122534155
Molecular FormulaC25H29F4N5O3
Molecular Weight523.53 g/mol
Exact Mass523.22
IUPAC Nametert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C2CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29F4N5O3/c1-13-18(26)8-20(34(13)23(36)37-24(2,3)4)21(35)31-9-15-7-19(30-12-17(15)14-5-6-14)16-10-32-22(33-11-16)25(27,28)29/h7,10-14,18,20H,5-6,8-9H2,1-4H3,(H,31,35)/t13-,18+,20-/m0/s1
InChIKeyXSGXQLPHFSKZLK-VIZZQPHQSA-N
XLogP4.79
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-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 (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122534155) is tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C2CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is XSGXQLPHFSKZLK-VIZZQPHQSA-N. The full InChI is InChI=1S/C25H29F4N5O3/c1-13-18(26)8-20(34(13)23(36)37-24(2,3)4)21(35)31-9-15-7-19(30-12-17(15)14-5-6-14)16-10-32-22(33-11-16)25(27,28)29/h7,10-14,18,20H,5-6,8-9H2,1-4H3,(H,31,35)/t13-,18+,20-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-5-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122534155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).