3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C60H54BBrF4N12O6 — CID 163806318

IUPAC3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(Br)c3n2)c1.[C-]#[N+]c1ccc2c(c1)cc(-c1cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc13)n2C(=O)OC(C)(C)C.[C-]#[N+]c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H26F2N6O2.C16H13BrF2N4.C14H15BN2O4/c1-30(2,3)40-29(39)38-24-10-8-20(33-4)14-18(24)15-26(38)22-17-34-37-13-11-27(35-28(22)37)36-12-5-6-25(36)21-16-19(31)7-9-23(21)32;17-12-9-20-23-7-5-15(21-16(12)23)22-6-1-2-14(22)11-8-10(18)3-4-13(11)19;1-14(2,3)21-13(18)17-11-6-5-10(16-4)7-9(11)8-12(17)15(19)20/h7-11,13-17,25H,5-6,12H2,1-3H3;3-5,7-9,14H,1-2,6H2;5-8,19-20H,1-3H3/t25-;14-;/m11./s1
InChIKeyNJINNNUOEMKGFI-IOQZGGOESA-N
MW1205.88 g/mol
LogP13.07
Rot. Bonds6

About 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 163806318) has the molecular formula C60H54BBrF4N12O6 and a molecular weight of 1205.88 g/mol. Its IUPAC name is 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID163806318
Molecular FormulaC60H54BBrF4N12O6
Molecular Weight1205.88 g/mol
Exact Mass1204.35
IUPAC Name3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(Br)c3n2)c1.[C-]#[N+]c1ccc2c(c1)cc(-c1cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc13)n2C(=O)OC(C)(C)C.[C-]#[N+]c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H26F2N6O2.C16H13BrF2N4.C14H15BN2O4/c1-30(2,3)40-29(39)38-24-10-8-20(33-4)14-18(24)15-26(38)22-17-34-37-13-11-27(35-28(22)37)36-12-5-6-25(36)21-16-19(31)7-9-23(21)32;17-12-9-20-23-7-5-15(21-16(12)23)22-6-1-2-14(22)11-8-10(18)3-4-13(11)19;1-14(2,3)21-13(18)17-11-6-5-10(16-4)7-9(11)8-12(17)15(19)20/h7-11,13-17,25H,5-6,12H2,1-3H3;3-5,7-9,14H,1-2,6H2;5-8,19-20H,1-3H3/t25-;14-;/m11./s1
InChIKeyNJINNNUOEMKGFI-IOQZGGOESA-N
XLogP13.07
TPSA178.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.88
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
CID 66848131
tert-butyl N-[2-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
CID 66848130
tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 121395172
5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 68910098
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide
CID 162503191
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
CID 121395239
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501467
1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
CID 166802187
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-fluoro-2-methylpropyl)pyrazolo[1,5-a]pyrimidin-3-amine
CID 90788377

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 163806318) is 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(Br)c3n2)c1.[C-]#[N+]c1ccc2c(c1)cc(-c1cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc13)n2C(=O)OC(C)(C)C.[C-]#[N+]c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.
What is the InChIKey of 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is NJINNNUOEMKGFI-IOQZGGOESA-N. The full InChI is InChI=1S/C30H26F2N6O2.C16H13BrF2N4.C14H15BN2O4/c1-30(2,3)40-29(39)38-24-10-8-20(33-4)14-18(24)15-26(38)22-17-34-37-13-11-27(35-28(22)37)36-12-5-6-25(36)21-16-19(31)7-9-23(21)32;17-12-9-20-23-7-5-15(21-16(12)23)22-6-1-2-14(22)11-8-10(18)3-4-13(11)19;1-14(2,3)21-13(18)17-11-6-5-10(16-4)7-9(11)8-12(17)15(19)20/h7-11,13-17,25H,5-6,12H2,1-3H3;3-5,7-9,14H,1-2,6H2;5-8,19-20H,1-3H3/t25-;14-;/m11./s1.
What are the key properties of 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 1205.88 g/mol, XLogP of 13.07, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 163806318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).