N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C14H17F3N6O3 — CID 170982736

IUPACN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C14H17F3N6O3/c1-13(2)25-11-7(6-24-8(3-20-23-18)12(11)26-13)21-10-5-19-4-9(22-10)14(15,16)17/h4-5,7-8,11-12H,3,6H2,1-2H3,(H,21,22)/t7-,8+,11+,12-/m0/s1
InChIKeySJHHRZSHOVEWMW-MDSNHJATSA-N
MW374.32 g/mol
LogP2.51
Rot. Bonds4

About N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-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)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 170982736) has the molecular formula C14H17F3N6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-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)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID170982736
Molecular FormulaC14H17F3N6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC NameN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C14H17F3N6O3/c1-13(2)25-11-7(6-24-8(3-20-23-18)12(11)26-13)21-10-5-19-4-9(22-10)14(15,16)17/h4-5,7-8,11-12H,3,6H2,1-2H3,(H,21,22)/t7-,8+,11+,12-/m0/s1
InChIKeySJHHRZSHOVEWMW-MDSNHJATSA-N
XLogP2.51
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

CID 167221554
CID 167221554
CID 167221555
CID 167221555
CID 167221558
CID 167221558
CID 167221591
CID 167221591
CID 167221592
CID 167221592
CID 167221642
CID 167221642
CID 167221666
CID 167221666
CID 167221691
CID 167221691
CID 167221729
CID 167221729
CID 167221731
CID 167221731
CID 167221736
CID 167221736
CID 167221754
CID 167221754

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-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)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 170982736) is N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-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)-4-(azidomethyl)-2,2-dimethyl-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)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN=[N+]=[N-].
What is the InChIKey of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is SJHHRZSHOVEWMW-MDSNHJATSA-N. The full InChI is InChI=1S/C14H17F3N6O3/c1-13(2)25-11-7(6-24-8(3-20-23-18)12(11)26-13)21-10-5-19-4-9(22-10)14(15,16)17/h4-5,7-8,11-12H,3,6H2,1-2H3,(H,21,22)/t7-,8+,11+,12-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-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)-4-(azidomethyl)-2,2-dimethyl-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 374.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-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 170982736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).