(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide

C20H20BrF4N5O — CID 122490242

About (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide (PubChem CID 122490242) has the molecular formula C20H20BrF4N5O and a molecular weight of 502.31 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122490242
• Molecular Formula: C20H20BrF4N5O
• Molecular Weight: 502.31 g/mol
• Exact Mass: 501.08
• IUPAC Name: (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@@H]1N[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)C[C@H]1F
• InChI: InChI=1S/C20H20BrF4N5O/c1-9-14(22)5-15(29-9)18(31)26-8-12-4-13(16(21)17(30-12)10-2-3-10)11-6-27-19(28-7-11)20(23,24)25/h4,6-7,9-10,14-15,29H,2-3,5,8H2,1H3,(H,26,31)/t9-,14+,15-/m0/s1
• InChIKey: TZNBVEOTILDSSL-AMFBXLIHSA-N
• XLogP: 3.90
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.31
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide (CID 122490242) is (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide is C[C@@H]1N[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)C[C@H]1F.

What is the InChIKey of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide?

The InChIKey is TZNBVEOTILDSSL-AMFBXLIHSA-N. The full InChI is InChI=1S/C20H20BrF4N5O/c1-9-14(22)5-15(29-9)18(31)26-8-12-4-13(16(21)17(30-12)10-2-3-10)11-6-27-19(28-7-11)20(23,24)25/h4,6-7,9-10,14-15,29H,2-3,5,8H2,1H3,(H,26,31)/t9-,14+,15-/m0/s1.

What are the key properties of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide?

(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide has a molecular weight of 502.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122490242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).