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

C41H43Br2ClF8N8O4 — CID 159558981

IUPAC3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride
SMILESC[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H25BrF4N4O3.C18H17BrF4N4O.ClH/c1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;/h7,9-12,16,18H,5-6,8H2,1-4H3;4,6-9,13,15,27H,2-3,5H2,1H3;1H/t12-,16+,18-;9-,13+,15-;/m00./s1
InChIKeyHCIDMUGFHOOEPD-HWFRCNGVSA-N
MW1059.09 g/mol
LogP9.89
Rot. Bonds10

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

3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride (PubChem CID 159558981) has the molecular formula C41H43Br2ClF8N8O4 and a molecular weight of 1059.09 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride
PubChem CID159558981
Molecular FormulaC41H43Br2ClF8N8O4
Molecular Weight1059.09 g/mol
Exact Mass1056.13
IUPAC Name3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride
SMILESC[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H25BrF4N4O3.C18H17BrF4N4O.ClH/c1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;/h7,9-12,16,18H,5-6,8H2,1-4H3;4,6-9,13,15,27H,2-3,5H2,1H3;1H/t12-,16+,18-;9-,13+,15-;/m00./s1
InChIKeyHCIDMUGFHOOEPD-HWFRCNGVSA-N
XLogP9.89
TPSA153.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3R,5S)-5-[([6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl)carbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122490150
tert-butyl (2S,3R,5S)-5-[([5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl)carbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122490157
tert-butyl (2S,3R,5S)-5-[([5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)carbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122490239
(2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
CID 122514785
Tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134192269
tert-butyl (2S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563787
Tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563862
tert-butyl (2S)-2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563919
tert-butyl (2S,5S)-2-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 145136394
Tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane
CID 145136614
tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-(methylidene-lambda3-bromanyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 148410046
tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride
CID 157064196

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride (CID 159558981) is 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-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)ncc2Br)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is HCIDMUGFHOOEPD-HWFRCNGVSA-N. The full InChI is InChI=1S/C23H25BrF4N4O3.C18H17BrF4N4O.ClH/c1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;/h7,9-12,16,18H,5-6,8H2,1-4H3;4,6-9,13,15,27H,2-3,5H2,1H3;1H/t12-,16+,18-;9-,13+,15-;/m00./s1.
What are the key properties of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride?
3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 1059.09 g/mol, XLogP of 9.89, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159558981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).