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

C20H20F3N3O5S — CID 155865141

IUPACN-(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
SMILESO=C(NCc1cccnc1)C1CN(C(=O)c2ccsc2)C2CCOC12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O3S.C2HF3O2/c22-17(20-9-12-2-1-5-19-8-12)14-10-21(15-3-6-24-16(14)15)18(23)13-4-7-25-11-13;3-2(4,5)1(6)7/h1-2,4-5,7-8,11,14-16H,3,6,9-10H2,(H,20,22);(H,6,7)
InChIKeyMPECLYHOCQICGY-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.32
Rot. Bonds4

About 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

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 (PubChem CID 155865141) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID155865141
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC NameN-(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
SMILESO=C(NCc1cccnc1)C1CN(C(=O)c2ccsc2)C2CCOC12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O3S.C2HF3O2/c22-17(20-9-12-2-1-5-19-8-12)14-10-21(15-3-6-24-16(14)15)18(23)13-4-7-25-11-13;3-2(4,5)1(6)7/h1-2,4-5,7-8,11,14-16H,3,6,9-10H2,(H,20,22);(H,6,7)
InChIKeyMPECLYHOCQICGY-UHFFFAOYSA-N
XLogP2.32
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826994
N-propan-2-yl-4-(thiophene-3-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 131680291
4-benzoyl-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 131680354
(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672902
(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
(3aR,6S,6aR)-4-[(2-methylpyrimidin-5-yl)methyl]-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155826122
(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
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023342
N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
CID 17015853
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1cccnc1)C1CN(C(=O)c2ccsc2)C2CCOC12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MPECLYHOCQICGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.C2HF3O2/c22-17(20-9-12-2-1-5-19-8-12)14-10-21(15-3-6-24-16(14)15)18(23)13-4-7-25-11-13;3-2(4,5)1(6)7/h1-2,4-5,7-8,11,14-16H,3,6,9-10H2,(H,20,22);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 471.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155865141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).