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

C51H59F3N14O7 — CID 167554811

IUPACtert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCNn1c([C@@H]2CCCN2)nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1C(N)=O.CNn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1C(N)=O.O=CC(F)(F)F
InChIInChI=1S/C27H33N7O4.C22H25N7O2.C2HF3O/c1-16-12-13-30-20(15-16)31-25(36)18-10-8-17(9-11-18)21-22(23(28)35)34(29-5)24(32-21)19-7-6-14-33(19)26(37)38-27(2,3)4;1-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24-2)21(28-18)16-4-3-10-25-16;3-2(4,5)1-6/h8-13,15,19,29H,6-7,14H2,1-5H3,(H2,28,35)(H,30,31,36);5-9,11-12,16,24-25H,3-4,10H2,1-2H3,(H2,23,30)(H,26,27,31);1H/t19-;16-;/m00./s1
InChIKeyCWGUVHNUCGMRAT-SUYYYIOHSA-N
MW1037.12 g/mol
LogP6.80
Rot. Bonds12

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

tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 167554811) has the molecular formula C51H59F3N14O7 and a molecular weight of 1037.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID167554811
Molecular FormulaC51H59F3N14O7
Molecular Weight1037.12 g/mol
Exact Mass1036.46
IUPAC Nametert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCNn1c([C@@H]2CCCN2)nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1C(N)=O.CNn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1C(N)=O.O=CC(F)(F)F
InChIInChI=1S/C27H33N7O4.C22H25N7O2.C2HF3O/c1-16-12-13-30-20(15-16)31-25(36)18-10-8-17(9-11-18)21-22(23(28)35)34(29-5)24(32-21)19-7-6-14-33(19)26(37)38-27(2,3)4;1-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24-2)21(28-18)16-4-3-10-25-16;3-2(4,5)1-6/h8-13,15,19,29H,6-7,14H2,1-5H3,(H2,28,35)(H,30,31,36);5-9,11-12,16,24-25H,3-4,10H2,1-2H3,(H2,23,30)(H,26,27,31);1H/t19-;16-;/m00./s1
InChIKeyCWGUVHNUCGMRAT-SUYYYIOHSA-N
XLogP6.80
TPSA288.50 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.12
LogP ≤ 56.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
US12291516, Example 60
CID 155286832
US12291516, Example 43
CID 155286837
US12291516, Example 42
CID 155286839
tert-butyl 4-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]butanoate
CID 19106929
tert-butyl 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoate
CID 19106931
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46244035
methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 75184640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde (CID 167554811) is tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde is CNn1c([C@@H]2CCCN2)nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1C(N)=O.CNn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1C(N)=O.O=CC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is CWGUVHNUCGMRAT-SUYYYIOHSA-N. The full InChI is InChI=1S/C27H33N7O4.C22H25N7O2.C2HF3O/c1-16-12-13-30-20(15-16)31-25(36)18-10-8-17(9-11-18)21-22(23(28)35)34(29-5)24(32-21)19-7-6-14-33(19)26(37)38-27(2,3)4;1-13-9-11-26-17(12-13)27-22(31)15-7-5-14(6-8-15)18-19(20(23)30)29(24-2)21(28-18)16-4-3-10-25-16;3-2(4,5)1-6/h8-13,15,19,29H,6-7,14H2,1-5H3,(H2,28,35)(H,30,31,36);5-9,11-12,16,24-25H,3-4,10H2,1-2H3,(H2,23,30)(H,26,27,31);1H/t19-;16-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde?
tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1037.12 g/mol, XLogP of 6.80, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-carbamoyl-1-(methylamino)-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate;3-(methylamino)-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167554811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).