N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide

C29H31F3N6O2 — CID 54581358

IUPACN,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
SMILESCNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIInChI=1S/C29H31F3N6O2/c1-19-5-6-21(15-20(19)8-10-24-17-34-26(37(24)4)28(40)33-2)27(39)35-23-9-7-22(25(16-23)29(30,31)32)18-38-13-11-36(3)12-14-38/h5-7,9,15-17H,11-14,18H2,1-4H3,(H,33,40)(H,35,39)
InChIKeyNLILIZRMANYJEU-UHFFFAOYSA-N
MW552.60 g/mol
LogP3.51
Rot. Bonds5

About N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide

N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide (PubChem CID 54581358) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
PubChem CID54581358
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC NameN,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
SMILESCNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIInChI=1S/C29H31F3N6O2/c1-19-5-6-21(15-20(19)8-10-24-17-34-26(37(24)4)28(40)33-2)27(39)35-23-9-7-22(25(16-23)29(30,31)32)18-38-13-11-36(3)12-14-38/h5-7,9,15-17H,11-14,18H2,1-4H3,(H,33,40)(H,35,39)
InChIKeyNLILIZRMANYJEU-UHFFFAOYSA-N
XLogP3.51
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?
The IUPAC name of N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide (CID 54581358) is N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide.
What is the SMILES notation for N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?
The canonical SMILES for N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide is CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1C.
What is the InChIKey of N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?
The InChIKey is NLILIZRMANYJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-19-5-6-21(15-20(19)8-10-24-17-34-26(37(24)4)28(40)33-2)27(39)35-23-9-7-22(25(16-23)29(30,31)32)18-38-13-11-36(3)12-14-38/h5-7,9,15-17H,11-14,18H2,1-4H3,(H,33,40)(H,35,39).
What are the key properties of N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?
N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide is sourced from PubChem (CID 54581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).