tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

C25H28BrF4N5O3 — CID 122490157

IUPACtert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28BrF4N5O3/c1-12-17(27)8-18(35(12)23(37)38-24(2,3)4)21(36)31-11-15-7-16(19(26)20(34-15)13-5-6-13)14-9-32-22(33-10-14)25(28,29)30/h7,9-10,12-13,17-18H,5-6,8,11H2,1-4H3,(H,31,36)/t12-,17+,18-/m0/s1
InChIKeyVHGQLMLXLVHJFK-RZAIGCCYSA-N
MW602.43 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122490157) has the molecular formula C25H28BrF4N5O3 and a molecular weight of 602.43 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122490157
Molecular FormulaC25H28BrF4N5O3
Molecular Weight602.43 g/mol
Exact Mass601.13
IUPAC Nametert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28BrF4N5O3/c1-12-17(27)8-18(35(12)23(37)38-24(2,3)4)21(36)31-11-15-7-16(19(26)20(34-15)13-5-6-13)14-9-32-22(33-10-14)25(28,29)30/h7,9-10,12-13,17-18H,5-6,8,11H2,1-4H3,(H,31,36)/t12-,17+,18-/m0/s1
InChIKeyVHGQLMLXLVHJFK-RZAIGCCYSA-N
XLogP5.55
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122490157) is tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is VHGQLMLXLVHJFK-RZAIGCCYSA-N. The full InChI is InChI=1S/C25H28BrF4N5O3/c1-12-17(27)8-18(35(12)23(37)38-24(2,3)4)21(36)31-11-15-7-16(19(26)20(34-15)13-5-6-13)14-9-32-22(33-10-14)25(28,29)30/h7,9-10,12-13,17-18H,5-6,8,11H2,1-4H3,(H,31,36)/t12-,17+,18-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 602.43 g/mol, XLogP of 5.55, 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-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122490157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).