tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

C22H24BrF4N5O3 — CID 139563919

IUPACtert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24BrF4N5O3/c1-11-5-6-15(32(11)20(34)35-21(2,3)4)18(33)28-10-13-7-14(16(24)17(23)31-13)12-8-29-19(30-9-12)22(25,26)27/h7-9,11,15H,5-6,10H2,1-4H3,(H,28,33)/t11?,15-/m0/s1
InChIKeyUHZSYHFGLSWVBT-MHTVFEQDSA-N
MW562.36 g/mol
LogP4.86
Rot. Bonds4

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

tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 139563919) has the molecular formula C22H24BrF4N5O3 and a molecular weight of 562.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID139563919
Molecular FormulaC22H24BrF4N5O3
Molecular Weight562.36 g/mol
Exact Mass561.10
IUPAC Nametert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24BrF4N5O3/c1-11-5-6-15(32(11)20(34)35-21(2,3)4)18(33)28-10-13-7-14(16(24)17(23)31-13)12-8-29-19(30-9-12)22(25,26)27/h7-9,11,15H,5-6,10H2,1-4H3,(H,28,33)/t11?,15-/m0/s1
InChIKeyUHZSYHFGLSWVBT-MHTVFEQDSA-N
XLogP4.86
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 139563919) is tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is CC1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is UHZSYHFGLSWVBT-MHTVFEQDSA-N. The full InChI is InChI=1S/C22H24BrF4N5O3/c1-11-5-6-15(32(11)20(34)35-21(2,3)4)18(33)28-10-13-7-14(16(24)17(23)31-13)12-8-29-19(30-9-12)22(25,26)27/h7-9,11,15H,5-6,10H2,1-4H3,(H,28,33)/t11?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 562.36 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139563919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).