2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane

C29H37F3N6O2 — CID 145418327

IUPAC2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane
SMILESC.CCc1nc2n(c1C(=O)NCc1ccc(N(C)C3CN(c4ccc(OC(F)(F)F)cc4)C3)cc1)CCN(C)C2
InChIInChI=1S/C28H33F3N6O2.CH4/c1-4-24-26(37-14-13-34(2)18-25(37)33-24)27(38)32-15-19-5-7-20(8-6-19)35(3)22-16-36(17-22)21-9-11-23(12-10-21)39-28(29,30)31;/h5-12,22H,4,13-18H2,1-3H3,(H,32,38);1H4
InChIKeyVYIGNZATEHXOPJ-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.68
Rot. Bonds8

About 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane

2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane (PubChem CID 145418327) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane.

Molecular Properties

Compound Name2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane
PubChem CID145418327
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane
SMILESC.CCc1nc2n(c1C(=O)NCc1ccc(N(C)C3CN(c4ccc(OC(F)(F)F)cc4)C3)cc1)CCN(C)C2
InChIInChI=1S/C28H33F3N6O2.CH4/c1-4-24-26(37-14-13-34(2)18-25(37)33-24)27(38)32-15-19-5-7-20(8-6-19)35(3)22-16-36(17-22)21-9-11-23(12-10-21)39-28(29,30)31;/h5-12,22H,4,13-18H2,1-3H3,(H,32,38);1H4
InChIKeyVYIGNZATEHXOPJ-UHFFFAOYSA-N
XLogP4.68
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234668
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235029
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
8-Cyclohexylamino-1,3-diethyl-7-(3-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 23527107
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 45277178
N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 52920522
methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
CID 52920523
7-chloro-2-ethyl-N-[[4-[[4-(trifluoromethoxy)phenyl]methylamino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53467345
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
CID 54577665
1-[4-[7-(3-Fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
CID 56683419
7-chloro-2-ethyl-N-[[4-[4-(trifluoromethoxy)anilino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235224

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane?
The IUPAC name of 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane (CID 145418327) is 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane.
What is the SMILES notation for 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane?
The canonical SMILES for 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane is C.CCc1nc2n(c1C(=O)NCc1ccc(N(C)C3CN(c4ccc(OC(F)(F)F)cc4)C3)cc1)CCN(C)C2.
What is the InChIKey of 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane?
The InChIKey is VYIGNZATEHXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O2.CH4/c1-4-24-26(37-14-13-34(2)18-25(37)33-24)27(38)32-15-19-5-7-20(8-6-19)35(3)22-16-36(17-22)21-9-11-23(12-10-21)39-28(29,30)31;/h5-12,22H,4,13-18H2,1-3H3,(H,32,38);1H4.
What are the key properties of 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane?
2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane has a molecular weight of 558.65 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide;methane is sourced from PubChem (CID 145418327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).