N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C19H20F3N5O4S — CID 171557822

IUPACN-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](S1)[C@@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC[C@]2(COc2cnccn2)O1
InChIInChI=1S/C19H20F3N5O4S/c1-17(2)30-15-14(32-17)13(27-11-6-24-5-10(26-11)19(20,21)22)16-29-9-18(15,31-16)8-28-12-7-23-3-4-25-12/h3-7,13-16H,8-9H2,1-2H3,(H,26,27)/t13-,14-,15-,16+,18+/m1/s1
InChIKeyZLHUTCNEZORKHJ-JLOCXQCDSA-N
MW471.46 g/mol
LogP2.51
Rot. Bonds5

About N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557822) has the molecular formula C19H20F3N5O4S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557822
Molecular FormulaC19H20F3N5O4S
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC NameN-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](S1)[C@@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC[C@]2(COc2cnccn2)O1
InChIInChI=1S/C19H20F3N5O4S/c1-17(2)30-15-14(32-17)13(27-11-6-24-5-10(26-11)19(20,21)22)16-29-9-18(15,31-16)8-28-12-7-23-3-4-25-12/h3-7,13-16H,8-9H2,1-2H3,(H,26,27)/t13-,14-,15-,16+,18+/m1/s1
InChIKeyZLHUTCNEZORKHJ-JLOCXQCDSA-N
XLogP2.51
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556835
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558548
N-[(1S,2R,6R,7R,8S)-1-(6-aminohexoxymethyl)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 176208828
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953622

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171557822) is N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](S1)[C@@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC[C@]2(COc2cnccn2)O1.
What is the InChIKey of N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is ZLHUTCNEZORKHJ-JLOCXQCDSA-N. The full InChI is InChI=1S/C19H20F3N5O4S/c1-17(2)30-15-14(32-17)13(27-11-6-24-5-10(26-11)19(20,21)22)16-29-9-18(15,31-16)8-28-12-7-23-3-4-25-12/h3-7,13-16H,8-9H2,1-2H3,(H,26,27)/t13-,14-,15-,16+,18+/m1/s1.
What are the key properties of N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 471.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).