[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine

C14H17F3N4O3 — CID 171557085

IUPAC[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)/C(=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C14H17F3N4O3/c1-13(2)23-11-7(6-22-8(3-18)12(11)24-13)20-10-5-19-4-9(21-10)14(15,16)17/h4-5,8,11-12H,3,6,18H2,1-2H3/b20-7+/t8-,11-,12+/m1/s1
InChIKeyUJKFAFCROAORRW-HUDUODJESA-N
MW346.31 g/mol
LogP1.45
Rot. Bonds2

About [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine

[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine (PubChem CID 171557085) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine.

Molecular Properties

Compound Name[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
PubChem CID171557085
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)/C(=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C14H17F3N4O3/c1-13(2)23-11-7(6-22-8(3-18)12(11)24-13)20-10-5-19-4-9(21-10)14(15,16)17/h4-5,8,11-12H,3,6,18H2,1-2H3/b20-7+/t8-,11-,12+/m1/s1
InChIKeyUJKFAFCROAORRW-HUDUODJESA-N
XLogP1.45
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221642
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221729
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 167221731
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(methylaminomethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222143
(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222175
(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167448081
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167491141
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982689

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The IUPAC name of [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine (CID 171557085) is [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine.
What is the SMILES notation for [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The canonical SMILES for [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine is CC1(C)O[C@@H]2[C@H](O1)/C(=N/c1cncc(C(F)(F)F)n1)CO[C@@H]2CN.
What is the InChIKey of [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
The InChIKey is UJKFAFCROAORRW-HUDUODJESA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-13(2)23-11-7(6-22-8(3-18)12(11)24-13)20-10-5-19-4-9(21-10)14(15,16)17/h4-5,8,11-12H,3,6,18H2,1-2H3/b20-7+/t8-,11-,12+/m1/s1.
What are the key properties of [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine?
[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine has a molecular weight of 346.31 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine is sourced from PubChem (CID 171557085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).