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

C15H21F3N4O3 — CID 167222143

IUPACN-[(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
SMILESCNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H21F3N4O3/c1-14(2)24-12-8(7-23-9(4-19-3)13(12)25-14)21-11-6-20-5-10(22-11)15(16,17)18/h5-6,8-9,12-13,19H,4,7H2,1-3H3,(H,21,22)/t8-,9+,12+,13-/m0/s1
InChIKeyUAPXMHPYPULRIW-ZFWZSOMGSA-N
MW362.35 g/mol
LogP1.41
Rot. Bonds4

About 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

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 (PubChem CID 167222143) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167222143
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC NameN-[(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
SMILESCNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H21F3N4O3/c1-14(2)24-12-8(7-23-9(4-19-3)13(12)25-14)21-11-6-20-5-10(22-11)15(16,17)18/h5-6,8-9,12-13,19H,4,7H2,1-3H3,(H,21,22)/t8-,9+,12+,13-/m0/s1
InChIKeyUAPXMHPYPULRIW-ZFWZSOMGSA-N
XLogP1.41
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is UAPXMHPYPULRIW-ZFWZSOMGSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-14(2)24-12-8(7-23-9(4-19-3)13(12)25-14)21-11-6-20-5-10(22-11)15(16,17)18/h5-6,8-9,12-13,19H,4,7H2,1-3H3,(H,21,22)/t8-,9+,12+,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 362.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167222143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).