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

C30H36F3N3O4Si — CID 171771192

IUPACN-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cnc(C(F)(F)F)cn1)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36F3N3O4Si/c1-28(2,3)41(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-19-23-27-26(39-29(4,5)40-27)22(18-37-23)36-25-17-34-24(16-35-25)30(31,32)33/h6-17,22-23,26-27H,18-19H2,1-5H3,(H,35,36)/t22-,23+,26+,27-/m0/s1
InChIKeyBFMRMGCSYISJIS-VBWPBTNGSA-N
MW587.72 g/mol
LogP4.77
Rot. Bonds7

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

N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171771192) has the molecular formula C30H36F3N3O4Si and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine
PubChem CID171771192
Molecular FormulaC30H36F3N3O4Si
Molecular Weight587.72 g/mol
Exact Mass587.24
IUPAC NameN-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cnc(C(F)(F)F)cn1)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H36F3N3O4Si/c1-28(2,3)41(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-19-23-27-26(39-29(4,5)40-27)22(18-37-23)36-25-17-34-24(16-35-25)30(31,32)33/h6-17,22-23,26-27H,18-19H2,1-5H3,(H,35,36)/t22-,23+,26+,27-/m0/s1
InChIKeyBFMRMGCSYISJIS-VBWPBTNGSA-N
XLogP4.77
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982664
N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]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 170982690
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate
CID 170982731
N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 170982738
1-[[(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]-3-phenylurea
CID 171556773
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]benzenesulfonamide
CID 171557169
N-[(3aS,4R,7S,7aR)-4-[(4-benzylpiperazin-1-yl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558216
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771167
[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-[6-(trifluoromethyl)pyrazin-2-yl]carbamic acid
CID 174220021
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540832
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540835

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine (CID 171771192) is N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cnc(C(F)(F)F)cn1)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is BFMRMGCSYISJIS-VBWPBTNGSA-N. The full InChI is InChI=1S/C30H36F3N3O4Si/c1-28(2,3)41(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-19-23-27-26(39-29(4,5)40-27)22(18-37-23)36-25-17-34-24(16-35-25)30(31,32)33/h6-17,22-23,26-27H,18-19H2,1-5H3,(H,35,36)/t22-,23+,26+,27-/m0/s1.
What are the key properties of N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine?
N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 587.72 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-5-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171771192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).