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

C18H25F3N4O4 — CID 171557228

IUPACN-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C3OC(C)(C)OC32)COC1
InChIInChI=1S/C18H25F3N4O4/c1-16(2)28-14-10(24-13-6-22-5-12(25-13)18(19,20)21)7-27-11(15(14)29-16)4-23-17(3)8-26-9-17/h5-6,10-11,14-15,23H,4,7-9H2,1-3H3,(H,24,25)/t10-,11+,14?,15?/m0/s1
InChIKeyHFWZQJABCBUHIP-VWXOLTIFSA-N
MW418.42 g/mol
LogP1.57
Rot. Bonds5

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

N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557228) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557228
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC NameN-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C3OC(C)(C)OC32)COC1
InChIInChI=1S/C18H25F3N4O4/c1-16(2)28-14-10(24-13-6-22-5-12(25-13)18(19,20)21)7-27-11(15(14)29-16)4-23-17(3)8-26-9-17/h5-6,10-11,14-15,23H,4,7-9H2,1-3H3,(H,24,25)/t10-,11+,14?,15?/m0/s1
InChIKeyHFWZQJABCBUHIP-VWXOLTIFSA-N
XLogP1.57
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-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

(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(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
cis-(1S,2S)-N-[[(3aS,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]methyl]-2-fluorocyclopropane-1-carboxamide
CID 167221592
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
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691
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
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221754
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
(2R,3R,4R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221838

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-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-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171557228) is N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-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-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-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-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C3OC(C)(C)OC32)COC1.
What is the InChIKey of N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is HFWZQJABCBUHIP-VWXOLTIFSA-N. The full InChI is InChI=1S/C18H25F3N4O4/c1-16(2)28-14-10(24-13-6-22-5-12(25-13)18(19,20)21)7-27-11(15(14)29-16)4-23-17(3)8-26-9-17/h5-6,10-11,14-15,23H,4,7-9H2,1-3H3,(H,24,25)/t10-,11+,14?,15?/m0/s1.
What are the key properties of N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-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 418.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-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 171557228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).