4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C51H47F3N18O5 — CID 160850576

IUPAC4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H27N9O3.C22H19N9O.C2HF3O/c1-27(2,3)39-26(38)35-12-10-19(14-35)36-24-21(23(28)31-15-32-24)22(34-36)16-5-7-17(8-6-16)25(37)33-20-13-18(29-4)9-11-30-20;1-24-15-6-9-26-17(10-15)29-22(32)14-4-2-13(3-5-14)19-18-20(23)27-12-28-21(18)31(30-19)16-7-8-25-11-16;3-2(4,5)1-6/h5-9,11,13,15,19H,10,12,14H2,1-3H3,(H2,28,31,32)(H,30,33,37);2-6,9-10,12,16,25H,7-8,11H2,(H2,23,27,28)(H,26,29,32);1H/t19-;16-;/m11./s1
InChIKeySJEZAXNTYLKOPH-BOCNSDDNSA-N
MW1049.05 g/mol
LogP8.01
Rot. Bonds8

About 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 160850576) has the molecular formula C51H47F3N18O5 and a molecular weight of 1049.05 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID160850576
Molecular FormulaC51H47F3N18O5
Molecular Weight1049.05 g/mol
Exact Mass1048.39
IUPAC Name4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H27N9O3.C22H19N9O.C2HF3O/c1-27(2,3)39-26(38)35-12-10-19(14-35)36-24-21(23(28)31-15-32-24)22(34-36)16-5-7-17(8-6-16)25(37)33-20-13-18(29-4)9-11-30-20;1-24-15-6-9-26-17(10-15)29-22(32)14-4-2-13(3-5-14)19-18-20(23)27-12-28-21(18)31(30-19)16-7-8-25-11-16;3-2(4,5)1-6/h5-9,11,13,15,19H,10,12,14H2,1-3H3,(H2,28,31,32)(H,30,33,37);2-6,9-10,12,16,25H,7-8,11H2,(H2,23,27,28)(H,26,29,32);1H/t19-;16-;/m11./s1
InChIKeySJEZAXNTYLKOPH-BOCNSDDNSA-N
XLogP8.01
TPSA290.58 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.05
LogP ≤ 58.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

isopropyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538630
3,3,3-trifluoropropyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538639
Isopropyl 3-(2-(2-fluoroisonicotinamido) imidazo[1,2-b]pyridazin-6-yl)-2-(4-fluorophenyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate
CID 118538777
isobutyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538782
2,2,2-trifluoroethyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538797
tetrahydro-2H-pyran-4-yl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118547774
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CID 71222728
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CID 71222743
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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 160850576) is 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is SJEZAXNTYLKOPH-BOCNSDDNSA-N. The full InChI is InChI=1S/C27H27N9O3.C22H19N9O.C2HF3O/c1-27(2,3)39-26(38)35-12-10-19(14-35)36-24-21(23(28)31-15-32-24)22(34-36)16-5-7-17(8-6-16)25(37)33-20-13-18(29-4)9-11-30-20;1-24-15-6-9-26-17(10-15)29-22(32)14-4-2-13(3-5-14)19-18-20(23)27-12-28-21(18)31(30-19)16-7-8-25-11-16;3-2(4,5)1-6/h5-9,11,13,15,19H,10,12,14H2,1-3H3,(H2,28,31,32)(H,30,33,37);2-6,9-10,12,16,25H,7-8,11H2,(H2,23,27,28)(H,26,29,32);1H/t19-;16-;/m11./s1.
What are the key properties of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1049.05 g/mol, XLogP of 8.01, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160850576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).