(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 127022489

IUPAC(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)3-2-8-22-18)23-11-14-4-6-19-7-5-14;2*3-2(4,5)1(6)7/h4-7,12,15-16,18H,2-3,8-11H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1
InChIKeyPZZFKCAHJPDETL-JQVFSJMQSA-N
MW573.51 g/mol
LogP4.06
Rot. Bonds5

About (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022489) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022489
Molecular FormulaC22H25F6N3O6S
Molecular Weight573.51 g/mol
Exact Mass573.14
IUPAC Name(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)3-2-8-22-18)23-11-14-4-6-19-7-5-14;2*3-2(4,5)1(6)7/h4-7,12,15-16,18H,2-3,8-11H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1
InChIKeyPZZFKCAHJPDETL-JQVFSJMQSA-N
XLogP4.06
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127022489) is (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PZZFKCAHJPDETL-JQVFSJMQSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)3-2-8-22-18)23-11-14-4-6-19-7-5-14;2*3-2(4,5)1(6)7/h4-7,12,15-16,18H,2-3,8-11H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1.
What are the key properties of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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 573.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-4-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 127022489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).