(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C19H23F3N4O4S — CID 127021963

IUPAC(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-12-20-13(11-24-12)9-22-10-14-3-4-15-16(23-14)5-8-21(15)17-18-6-2-7-19-17;3-2(4,5)1(6)7/h2,6-7,11,14-16H,3-5,8-10H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyMPKWSFHEDBJIBT-NLQWVURJSA-N
MW460.48 g/mol
LogP3.22
Rot. Bonds5

About (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127021963) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127021963
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-12-20-13(11-24-12)9-22-10-14-3-4-15-16(23-14)5-8-21(15)17-18-6-2-7-19-17;3-2(4,5)1(6)7/h2,6-7,11,14-16H,3-5,8-10H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyMPKWSFHEDBJIBT-NLQWVURJSA-N
XLogP3.22
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127021963) is (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is MPKWSFHEDBJIBT-NLQWVURJSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-12-20-13(11-24-12)9-22-10-14-3-4-15-16(23-14)5-8-21(15)17-18-6-2-7-19-17;3-2(4,5)1(6)7/h2,6-7,11,14-16H,3-5,8-10H2,1H3;(H,6,7)/t14-,15-,16-;/m0./s1.
What are the key properties of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 460.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).