(3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6S — CID 155828169

IUPAC(3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccs2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(20-13-3-1-8-19-11-13)17-6-5-15-16(23-17)7-9-21(15)12-14-4-2-10-24-14;2*3-2(4,5)1(6)7/h1-4,8,10-11,15-17H,5-7,9,12H2,(H,20,22);2*(H,6,7)/t15-,16-,17+;;/m1../s1
InChIKeyPSLXKROTXOLWRU-HREQYLLUSA-N
MW571.50 g/mol
LogP4.17
Rot. Bonds4

About (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828169) has the molecular formula C22H23F6N3O6S and a molecular weight of 571.50 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828169
Molecular FormulaC22H23F6N3O6S
Molecular Weight571.50 g/mol
Exact Mass571.12
IUPAC Name(3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccs2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(20-13-3-1-8-19-11-13)17-6-5-15-16(23-17)7-9-21(15)12-14-4-2-10-24-14;2*3-2(4,5)1(6)7/h1-4,8,10-11,15-17H,5-7,9,12H2,(H,20,22);2*(H,6,7)/t15-,16-,17+;;/m1../s1
InChIKeyPSLXKROTXOLWRU-HREQYLLUSA-N
XLogP4.17
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155828169) is (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccs2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PSLXKROTXOLWRU-HREQYLLUSA-N. The full InChI is InChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(20-13-3-1-8-19-11-13)17-6-5-15-16(23-17)7-9-21(15)12-14-4-2-10-24-14;2*3-2(4,5)1(6)7/h1-4,8,10-11,15-17H,5-7,9,12H2,(H,20,22);2*(H,6,7)/t15-,16-,17+;;/m1../s1.
What are the key properties of (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-pyridin-3-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).