(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6S — CID 155831087

IUPAC(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(20-7-13-2-1-4-19-6-13)16-11-23-17-10-21(9-15(16)17)8-14-3-5-24-12-14;2*3-2(4,5)1(6)7/h1-6,12,15-17H,7-11H2,(H,20,22);2*(H,6,7)/t15-,16+,17-;;/m1../s1
InChIKeyOQUIVJOFAODOEN-VVEZYYRQSA-N
MW571.50 g/mol
LogP3.17
Rot. Bonds5

About (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831087) has the molecular formula C22H23F6N3O6S and a molecular weight of 571.50 g/mol. Its IUPAC name is (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831087
Molecular FormulaC22H23F6N3O6S
Molecular Weight571.50 g/mol
Exact Mass571.12
IUPAC Name(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(20-7-13-2-1-4-19-6-13)16-11-23-17-10-21(9-15(16)17)8-14-3-5-24-12-14;2*3-2(4,5)1(6)7/h1-6,12,15-17H,7-11H2,(H,20,22);2*(H,6,7)/t15-,16+,17-;;/m1../s1
InChIKeyOQUIVJOFAODOEN-VVEZYYRQSA-N
XLogP3.17
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155849637
N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155853274
(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824637
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155848057
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155863180
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97482678
N-(pyridin-3-ylmethyl)-4-(thiophene-3-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155865141
(3R,3aR,6aR)-3-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171693321
1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824811
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780019

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155831087) is (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccnc1)[C@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OQUIVJOFAODOEN-VVEZYYRQSA-N. The full InChI is InChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(20-7-13-2-1-4-19-6-13)16-11-23-17-10-21(9-15(16)17)8-14-3-5-24-12-14;2*3-2(4,5)1(6)7/h1-6,12,15-17H,7-11H2,(H,20,22);2*(H,6,7)/t15-,16+,17-;;/m1../s1.
What are the key properties of (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).