N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one

C56H55F6N15O4 — CID 170960179

IUPACN-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one
SMILESC/N=C/CNC.CC(CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4C)cc2)c2ccccc21.Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC5C(F)(F)F)c5cccnc54)cc3)cncc21
InChIInChI=1S/C26H22F3N7O2.C26H23F3N6O2.C4H10N2/c1-33-21-14-30-12-18(19(21)13-32-33)16-6-8-17(9-7-16)36-24-20(4-2-10-31-24)35(25(36)38)15-23(37)34-11-3-5-22(34)26(27,28)29;1-16(11-26(27,28)29)32-24(36)15-34-21-5-3-4-6-22(21)35(25(34)37)18-9-7-17(8-10-18)19-12-30-14-23-20(19)13-31-33(23)2;1-5-3-4-6-2/h2,4,6-10,12-14,22H,3,5,11,15H2,1H3;3-10,12-14,16H,11,15H2,1-2H3,(H,32,36);3,6H,4H2,1-2H3/b;;5-3+
InChIKeyBSZBHOBYFBAXEX-UVHATJOLSA-N
MW1116.14 g/mol
LogP7.79
Rot. Bonds12

About N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one

N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 170960179) has the molecular formula C56H55F6N15O4 and a molecular weight of 1116.14 g/mol. Its IUPAC name is N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound NameN-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one
PubChem CID170960179
Molecular FormulaC56H55F6N15O4
Molecular Weight1116.14 g/mol
Exact Mass1115.45
IUPAC NameN-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one
SMILESC/N=C/CNC.CC(CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4C)cc2)c2ccccc21.Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC5C(F)(F)F)c5cccnc54)cc3)cncc21
InChIInChI=1S/C26H22F3N7O2.C26H23F3N6O2.C4H10N2/c1-33-21-14-30-12-18(19(21)13-32-33)16-6-8-17(9-7-16)36-24-20(4-2-10-31-24)35(25(36)38)15-23(37)34-11-3-5-22(34)26(27,28)29;1-16(11-26(27,28)29)32-24(36)15-34-21-5-3-4-6-22(21)35(25(34)37)18-9-7-17(8-10-18)19-12-30-14-23-20(19)13-31-33(23)2;1-5-3-4-6-2/h2,4,6-10,12-14,22H,3,5,11,15H2,1H3;3-10,12-14,16H,11,15H2,1-2H3,(H,32,36);3,6H,4H2,1-2H3/b;;5-3+
InChIKeyBSZBHOBYFBAXEX-UVHATJOLSA-N
XLogP7.79
TPSA201.97 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.14
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

US9884048, Example 156
CID 121416515
1-[4-[4-Amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 17751330
1-[4-[4-Amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 17751702
3-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-one
CID 22293667
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032040
2-(benzimidazol-1-yl)-N-(1-phenylpyrazol-3-yl)acetamide;2-(benzimidazol-1-yl)-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 69436169
2-(benzimidazol-1-yl)-N-[1-(3-methylphenyl)pyrazol-3-yl]acetamide;2-(benzimidazol-1-yl)-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 69439298
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-ylpyridin-3-yl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71187018
N-[2-(3,5-difluorophenyl)-1-[3-(6-pyrrolidin-1-ylpyridin-3-yl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 78024303
N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 90162802
(S)-N-(1-(3,5-di(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(difluoromethyl)-4,4,7,7-tetrafluoro-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide
CID 90385592
N-[1-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
CID 117600340

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one (CID 170960179) is N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one is C/N=C/CNC.CC(CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4C)cc2)c2ccccc21.Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC5C(F)(F)F)c5cccnc54)cc3)cncc21.
What is the InChIKey of N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is BSZBHOBYFBAXEX-UVHATJOLSA-N. The full InChI is InChI=1S/C26H22F3N7O2.C26H23F3N6O2.C4H10N2/c1-33-21-14-30-12-18(19(21)13-32-33)16-6-8-17(9-7-16)36-24-20(4-2-10-31-24)35(25(36)38)15-23(37)34-11-3-5-22(34)26(27,28)29;1-16(11-26(27,28)29)32-24(36)15-34-21-5-3-4-6-22(21)35(25(34)37)18-9-7-17(8-10-18)19-12-30-14-23-20(19)13-31-33(23)2;1-5-3-4-6-2/h2,4,6-10,12-14,22H,3,5,11,15H2,1H3;3-10,12-14,16H,11,15H2,1-2H3,(H,32,36);3,6H,4H2,1-2H3/b;;5-3+.
What are the key properties of N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one?
N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 1116.14 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-methyliminoethanamine;2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide;3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 170960179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).