tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide

C53H67BBrF3N12O9 — CID 167701121

IUPACtert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Br)cn2)C1.Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H32BN3O5.C17H15F3N6O.C15H20BrN3O3/c1-19(2,3)28-18(27)25-11-10-15(13-25)24-17(26)16-9-8-14(12-23-16)22-29-20(4,5)21(6,7)30-22;1-10-23-14(6-15(24-10)17(18,19)20)11-2-3-13(22-7-11)16(27)25-12-4-5-26(8-12)9-21;1-15(2,3)22-14(21)19-7-6-11(9-19)18-13(20)12-5-4-10(16)8-17-12/h8-9,12,15H,10-11,13H2,1-7H3,(H,24,26);2-3,6-7,12H,4-5,8H2,1H3,(H,25,27);4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)/t15-;12-;11-/m111/s1
InChIKeyYKCMRVOESAQIBG-VZQLSNCXSA-N
MW1163.90 g/mol
LogP6.85
Rot. Bonds8

About tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide

tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide (PubChem CID 167701121) has the molecular formula C53H67BBrF3N12O9 and a molecular weight of 1163.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide
PubChem CID167701121
Molecular FormulaC53H67BBrF3N12O9
Molecular Weight1163.90 g/mol
Exact Mass1162.44
IUPAC Nametert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Br)cn2)C1.Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H32BN3O5.C17H15F3N6O.C15H20BrN3O3/c1-19(2,3)28-18(27)25-11-10-15(13-25)24-17(26)16-9-8-14(12-23-16)22-29-20(4,5)21(6,7)30-22;1-10-23-14(6-15(24-10)17(18,19)20)11-2-3-13(22-7-11)16(27)25-12-4-5-26(8-12)9-21;1-15(2,3)22-14(21)19-7-6-11(9-19)18-13(20)12-5-4-10(16)8-17-12/h8-9,12,15H,10-11,13H2,1-7H3,(H,24,26);2-3,6-7,12H,4-5,8H2,1H3,(H,25,27);4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)/t15-;12-;11-/m111/s1
InChIKeyYKCMRVOESAQIBG-VZQLSNCXSA-N
XLogP6.85
TPSA256.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.90
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

4-(6-bromoimidazo[1,2-a]pyridin-8-yl)morpholine;6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)pyridin-3-amine;N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide;6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 158708127
tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 159480407
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
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
tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175956658
1-(2-bromo-4-pyridinyl)propan-1-one;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 161934969
tert-butyl 4-(6-bromo-8-methyl-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl)-4-fluoropiperidine-1-carboxylate;tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate;8-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine
CID 167632399

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide (CID 167701121) is tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Br)cn2)C1.Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
The InChIKey is YKCMRVOESAQIBG-VZQLSNCXSA-N. The full InChI is InChI=1S/C21H32BN3O5.C17H15F3N6O.C15H20BrN3O3/c1-19(2,3)28-18(27)25-11-10-15(13-25)24-17(26)16-9-8-14(12-23-16)22-29-20(4,5)21(6,7)30-22;1-10-23-14(6-15(24-10)17(18,19)20)11-2-3-13(22-7-11)16(27)25-12-4-5-26(8-12)9-21;1-15(2,3)22-14(21)19-7-6-11(9-19)18-13(20)12-5-4-10(16)8-17-12/h8-9,12,15H,10-11,13H2,1-7H3,(H,24,26);2-3,6-7,12H,4-5,8H2,1H3,(H,25,27);4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)/t15-;12-;11-/m111/s1.
What are the key properties of tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide has a molecular weight of 1163.90 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-bromopyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 167701121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).