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

C22H25F4N5O3 — CID 118008258

IUPACtert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CNC(=O)C2CC(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)
InChIKeyNBXIGQUHDMCNEL-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.83
Rot. Bonds4

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

tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118008258) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118008258
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Nametert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CNC(=O)C2CC(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)
InChIKeyNBXIGQUHDMCNEL-UHFFFAOYSA-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

Analyze tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]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 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118008258) is tert-butyl 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 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc(CNC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)cc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NBXIGQUHDMCNEL-UHFFFAOYSA-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).
What are the key properties of tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 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 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118008258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).