3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride

C47H51Br2ClF8N8O4 — CID 160895741

About 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride

3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride (PubChem CID 160895741) has the molecular formula C47H51Br2ClF8N8O4 and a molecular weight of 1139.22 g/mol. Its IUPAC name is 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride
• PubChem CID: 160895741
• Molecular Formula: C47H51Br2ClF8N8O4
• Molecular Weight: 1139.22 g/mol
• Exact Mass: 1136.20
• IUPAC Name: 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride
• SMILES: C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C26H29BrF4N4O3.C21H21BrF4N4O.ClH/c1-13-18(28)10-19(35(13)24(37)38-25(2,3)4)20(36)8-7-16-9-17(21(27)22(34-16)14-5-6-14)15-11-32-23(33-12-15)26(29,30)31;1-10-15(23)7-16(29-10)17(31)5-4-13-6-14(18(22)19(30-13)11-2-3-11)12-8-27-20(28-9-12)21(24,25)26;/h9,11-14,18-19H,5-8,10H2,1-4H3;6,8-11,15-16,29H,2-5,7H2,1H3;1H/t13-,18+,19-;10-,15+,16-;/m00./s1
• InChIKey: RCHIKGAGKQTBIN-XXVABZCHSA-N
• XLogP: 11.64
• TPSA: 153.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.22
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?

The IUPAC name of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride (CID 160895741) is 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride.

What is the SMILES notation for 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?

The canonical SMILES for 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride is C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C.Cl.

What is the InChIKey of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?

The InChIKey is RCHIKGAGKQTBIN-XXVABZCHSA-N. The full InChI is InChI=1S/C26H29BrF4N4O3.C21H21BrF4N4O.ClH/c1-13-18(28)10-19(35(13)24(37)38-25(2,3)4)20(36)8-7-16-9-17(21(27)22(34-16)14-5-6-14)15-11-32-23(33-12-15)26(29,30)31;1-10-15(23)7-16(29-10)17(31)5-4-13-6-14(18(22)19(30-13)11-2-3-11)12-8-27-20(28-9-12)21(24,25)26;/h9,11-14,18-19H,5-8,10H2,1-4H3;6,8-11,15-16,29H,2-5,7H2,1H3;1H/t13-,18+,19-;10-,15+,16-;/m00./s1.

What are the key properties of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?

3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 1139.22 g/mol, XLogP of 11.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 160895741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).