(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid

C18H16BrF4N5O3 — CID 122514785

IUPAC(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)O
InChIInChI=1S/C18H16BrF4N5O3/c1-8-12(20)3-14(28(8)17(30)31)15(29)25-4-9-2-13(24-7-11(9)19)10-5-26-16(27-6-10)18(21,22)23/h2,5-8,12,14H,3-4H2,1H3,(H,25,29)(H,30,31)/t8-,12+,14-/m0/s1
InChIKeyDSWJJFOHTSJWGX-PELMWDNLSA-N
MW506.25 g/mol
LogP3.41
Rot. Bonds4

About (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid

(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 122514785) has the molecular formula C18H16BrF4N5O3 and a molecular weight of 506.25 g/mol. Its IUPAC name is (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
PubChem CID122514785
Molecular FormulaC18H16BrF4N5O3
Molecular Weight506.25 g/mol
Exact Mass505.04
IUPAC Name(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)O
InChIInChI=1S/C18H16BrF4N5O3/c1-8-12(20)3-14(28(8)17(30)31)15(29)25-4-9-2-13(24-7-11(9)19)10-5-26-16(27-6-10)18(21,22)23/h2,5-8,12,14H,3-4H2,1H3,(H,25,29)(H,30,31)/t8-,12+,14-/m0/s1
InChIKeyDSWJJFOHTSJWGX-PELMWDNLSA-N
XLogP3.41
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid (CID 122514785) is (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)O.
What is the InChIKey of (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is DSWJJFOHTSJWGX-PELMWDNLSA-N. The full InChI is InChI=1S/C18H16BrF4N5O3/c1-8-12(20)3-14(28(8)17(30)31)15(29)25-4-9-2-13(24-7-11(9)19)10-5-26-16(27-6-10)18(21,22)23/h2,5-8,12,14H,3-4H2,1H3,(H,25,29)(H,30,31)/t8-,12+,14-/m0/s1.
What are the key properties of (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 506.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122514785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).