(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

C14H18F4N4O4S — CID 155869163

IUPAC(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2CCN(c3ncc(F)cn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17FN4O2S.C2HF3O2/c1-16-8-9-2-4-17(5-3-11(9)20(16,18)19)12-14-6-10(13)7-15-12;3-2(4,5)1(6)7/h6-7,9,11H,2-5,8H2,1H3;(H,6,7)/t9-,11-;/m1./s1
InChIKeyRVYVZJRAAPPLRA-FOKYBFFNSA-N
MW414.38 g/mol
LogP1.11
Rot. Bonds1

About (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155869163) has the molecular formula C14H18F4N4O4S and a molecular weight of 414.38 g/mol. Its IUPAC name is (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155869163
Molecular FormulaC14H18F4N4O4S
Molecular Weight414.38 g/mol
Exact Mass414.10
IUPAC Name(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2CCN(c3ncc(F)cn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17FN4O2S.C2HF3O2/c1-16-8-9-2-4-17(5-3-11(9)20(16,18)19)12-14-6-10(13)7-15-12;3-2(4,5)1(6)7/h6-7,9,11H,2-5,8H2,1H3;(H,6,7)/t9-,11-;/m1./s1
InChIKeyRVYVZJRAAPPLRA-FOKYBFFNSA-N
XLogP1.11
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155869163) is (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is CN1C[C@H]2CCN(c3ncc(F)cn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is RVYVZJRAAPPLRA-FOKYBFFNSA-N. The full InChI is InChI=1S/C12H17FN4O2S.C2HF3O2/c1-16-8-9-2-4-17(5-3-11(9)20(16,18)19)12-14-6-10(13)7-15-12;3-2(4,5)1(6)7/h6-7,9,11H,2-5,8H2,1H3;(H,6,7)/t9-,11-;/m1./s1.
What are the key properties of (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).