N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C30H21F3N8O — CID 118402529

IUPACN-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4c(N)c(C#N)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H21F3N8O/c1-16-7-8-20(37-29(42)18-9-19(30(31,32)33)11-21(10-18)40-14-17(2)36-15-40)12-25(16)41-27(35)22(13-34)26-28(41)39-24-6-4-3-5-23(24)38-26/h3-12,14-15H,35H2,1-2H3,(H,37,42)
InChIKeyNWNRMUZNVNTSII-UHFFFAOYSA-N
MW566.55 g/mol
LogP6.10
Rot. Bonds4

About N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 118402529) has the molecular formula C30H21F3N8O and a molecular weight of 566.55 g/mol. Its IUPAC name is N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID118402529
Molecular FormulaC30H21F3N8O
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC NameN-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4c(N)c(C#N)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H21F3N8O/c1-16-7-8-20(37-29(42)18-9-19(30(31,32)33)11-21(10-18)40-14-17(2)36-15-40)12-25(16)41-27(35)22(13-34)26-28(41)39-24-6-4-3-5-23(24)38-26/h3-12,14-15H,35H2,1-2H3,(H,37,42)
InChIKeyNWNRMUZNVNTSII-UHFFFAOYSA-N
XLogP6.10
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
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N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 156806531
2-amino-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 141158553
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 162621585
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919265
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 118402529) is N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4c(N)c(C#N)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is NWNRMUZNVNTSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N8O/c1-16-7-8-20(37-29(42)18-9-19(30(31,32)33)11-21(10-18)40-14-17(2)36-15-40)12-25(16)41-27(35)22(13-34)26-28(41)39-24-6-4-3-5-23(24)38-26/h3-12,14-15H,35H2,1-2H3,(H,37,42).
What are the key properties of N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 566.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118402529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).