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

C18H19ClF3N5O4 — CID 171557549

IUPACN-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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]2COc1ccc(Cl)nn1
InChIInChI=1S/C18H19ClF3N5O4/c1-17(2)30-15-9(24-13-6-23-5-11(25-13)18(20,21)22)7-28-10(16(15)31-17)8-29-14-4-3-12(19)26-27-14/h3-6,9-10,15-16H,7-8H2,1-2H3,(H,24,25)/t9-,10+,15+,16-/m0/s1
InChIKeyUWTYGILCXLFZJN-HRZBSETHSA-N
MW461.83 g/mol
LogP2.72
Rot. Bonds5

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

N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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 171557549) has the molecular formula C18H19ClF3N5O4 and a molecular weight of 461.83 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557549
Molecular FormulaC18H19ClF3N5O4
Molecular Weight461.83 g/mol
Exact Mass461.11
IUPAC NameN-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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]2COc1ccc(Cl)nn1
InChIInChI=1S/C18H19ClF3N5O4/c1-17(2)30-15-9(24-13-6-23-5-11(25-13)18(20,21)22)7-28-10(16(15)31-17)8-29-14-4-3-12(19)26-27-14/h3-6,9-10,15-16H,7-8H2,1-2H3,(H,24,25)/t9-,10+,15+,16-/m0/s1
InChIKeyUWTYGILCXLFZJN-HRZBSETHSA-N
XLogP2.72
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-2,2-dimethyl-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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Related Compounds

tert-butyl N-[6-[[(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]pyridazin-3-yl]carbamate
CID 171556743
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557009
(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557264
(2R,3R,4R,5S)-2-[(6-aminopyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557764
(2R,3R,4R,5S)-2-[(6-piperazin-1-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558194
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558381
6-[[(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]pyridazine-3-carbonitrile
CID 171558399

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171557549) is N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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]2COc1ccc(Cl)nn1.
What is the InChIKey of N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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 UWTYGILCXLFZJN-HRZBSETHSA-N. The full InChI is InChI=1S/C18H19ClF3N5O4/c1-17(2)30-15-9(24-13-6-23-5-11(25-13)18(20,21)22)7-28-10(16(15)31-17)8-29-14-4-3-12(19)26-27-14/h3-6,9-10,15-16H,7-8H2,1-2H3,(H,24,25)/t9-,10+,15+,16-/m0/s1.
What are the key properties of N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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 461.83 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7S,7aR)-4-[(6-chloropyridazin-3-yl)oxymethyl]-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 171557549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).