(3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O6S — CID 155827990

IUPAC(3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3OCCC[C@H]32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-14-7-8-16(24-14)11-21-12-18(19-17(21)6-4-10-22-19)23-13-15-5-2-3-9-20-15;2*3-2(4,5)1(6)7/h2-3,5,7-9,17-19H,4,6,10-13H2,1H3;2*(H,6,7)/t17-,18-,19+;;/m1../s1
InChIKeyHIZQVVYRSUMMNI-BQOMAUSGSA-N
MW572.52 g/mol
LogP4.67
Rot. Bonds5

About (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827990) has the molecular formula C23H26F6N2O6S and a molecular weight of 572.52 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827990
Molecular FormulaC23H26F6N2O6S
Molecular Weight572.52 g/mol
Exact Mass572.14
IUPAC Name(3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3OCCC[C@H]32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-14-7-8-16(24-14)11-21-12-18(19-17(21)6-4-10-22-19)23-13-15-5-2-3-9-20-15;2*3-2(4,5)1(6)7/h2-3,5,7-9,17-19H,4,6,10-13H2,1H3;2*(H,6,7)/t17-,18-,19+;;/m1../s1
InChIKeyHIZQVVYRSUMMNI-BQOMAUSGSA-N
XLogP4.67
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155827990) is (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3OCCC[C@H]32)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HIZQVVYRSUMMNI-BQOMAUSGSA-N. The full InChI is InChI=1S/C19H24N2O2S.2C2HF3O2/c1-14-7-8-16(24-14)11-21-12-18(19-17(21)6-4-10-22-19)23-13-15-5-2-3-9-20-15;2*3-2(4,5)1(6)7/h2-3,5,7-9,17-19H,4,6,10-13H2,1H3;2*(H,6,7)/t17-,18-,19+;;/m1../s1.
What are the key properties of (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).