3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C53H63F3N14O7 — CID 167572502

IUPAC3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)c1.O=CC(F)(F)F
InChIInChI=1S/C28H35N7O4.C23H27N7O2.C2HF3O/c1-16(2)19-12-13-31-21(15-19)32-26(37)18-10-8-17(9-11-18)22-23(24(29)36)35(30)25(33-22)20-7-6-14-34(20)27(38)39-28(3,4)5;1-13(2)16-9-11-27-18(12-16)28-23(32)15-7-5-14(6-8-15)19-20(21(24)31)30(25)22(29-19)17-4-3-10-26-17;3-2(4,5)1-6/h8-13,15-16,20H,6-7,14,30H2,1-5H3,(H2,29,36)(H,31,32,37);5-9,11-13,17,26H,3-4,10,25H2,1-2H3,(H2,24,31)(H,27,28,32);1H/t20-;17-;/m00./s1
InChIKeyGBYZNHDWRYKQDX-HEYCDYQBSA-N
MW1065.17 g/mol
LogP7.51
Rot. Bonds12

About 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167572502) has the molecular formula C53H63F3N14O7 and a molecular weight of 1065.17 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID167572502
Molecular FormulaC53H63F3N14O7
Molecular Weight1065.17 g/mol
Exact Mass1064.50
IUPAC Name3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)c1.O=CC(F)(F)F
InChIInChI=1S/C28H35N7O4.C23H27N7O2.C2HF3O/c1-16(2)19-12-13-31-21(15-19)32-26(37)18-10-8-17(9-11-18)22-23(24(29)36)35(30)25(33-22)20-7-6-14-34(20)27(38)39-28(3,4)5;1-13(2)16-9-11-27-18(12-16)28-23(32)15-7-5-14(6-8-15)19-20(21(24)31)30(25)22(29-19)17-4-3-10-26-17;3-2(4,5)1-6/h8-13,15-16,20H,6-7,14,30H2,1-5H3,(H2,29,36)(H,31,32,37);5-9,11-13,17,26H,3-4,10,25H2,1-2H3,(H2,24,31)(H,27,28,32);1H/t20-;17-;/m00./s1
InChIKeyGBYZNHDWRYKQDX-HEYCDYQBSA-N
XLogP7.51
TPSA316.48 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.17
LogP ≤ 57.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

pentyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162646938
but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162650162
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286743
3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286817
3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286830
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155286892
3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155307316
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307471
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307525
BTK inhibitor 19
CID 155307710
3-amino-2-[(2S)-1-propanoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 164617711
US12291516, Example 59
CID 155286791

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167572502) is 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n(N)c3C(N)=O)cc2)c1.CC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)n(N)c3C(N)=O)cc2)c1.O=CC(F)(F)F.
What is the InChIKey of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is GBYZNHDWRYKQDX-HEYCDYQBSA-N. The full InChI is InChI=1S/C28H35N7O4.C23H27N7O2.C2HF3O/c1-16(2)19-12-13-31-21(15-19)32-26(37)18-10-8-17(9-11-18)22-23(24(29)36)35(30)25(33-22)20-7-6-14-34(20)27(38)39-28(3,4)5;1-13(2)16-9-11-27-18(12-16)28-23(32)15-7-5-14(6-8-15)19-20(21(24)31)30(25)22(29-19)17-4-3-10-26-17;3-2(4,5)1-6/h8-13,15-16,20H,6-7,14,30H2,1-5H3,(H2,29,36)(H,31,32,37);5-9,11-13,17,26H,3-4,10,25H2,1-2H3,(H2,24,31)(H,27,28,32);1H/t20-;17-;/m00./s1.
What are the key properties of 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1065.17 g/mol, XLogP of 7.51, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167572502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).