(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

C20H23F3N4O4S — CID 155826122

IUPAC(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
SMILESCc1ncc(CN2C[C@H](C(=O)NCc3cccs3)[C@H]3OCC[C@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c1-12-19-7-13(8-20-12)10-22-11-15(17-16(22)4-5-24-17)18(23)21-9-14-3-2-6-25-14;3-2(4,5)1(6)7/h2-3,6-8,15-17H,4-5,9-11H2,1H3,(H,21,23);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyCYDGDWLBBCIYAB-NINZUIERSA-N
MW472.49 g/mol
LogP2.39
Rot. Bonds5

About (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

(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 (PubChem CID 155826122) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155826122
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name(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
SMILESCc1ncc(CN2C[C@H](C(=O)NCc3cccs3)[C@H]3OCC[C@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c1-12-19-7-13(8-20-12)10-22-11-15(17-16(22)4-5-24-17)18(23)21-9-14-3-2-6-25-14;3-2(4,5)1(6)7/h2-3,6-8,15-17H,4-5,9-11H2,1H3,(H,21,23);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyCYDGDWLBBCIYAB-NINZUIERSA-N
XLogP2.39
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895494
4-benzoyl-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 131680354
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
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
(3aR,6S,6aR)-N-(furan-2-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895093
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023985
N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842376
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155835335
(3aR,6S,6aR)-4-[(3-methyl-2-pyridinyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895484
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 129005643
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863901

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc(CN2C[C@H](C(=O)NCc3cccs3)[C@H]3OCC[C@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CYDGDWLBBCIYAB-NINZUIERSA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c1-12-19-7-13(8-20-12)10-22-11-15(17-16(22)4-5-24-17)18(23)21-9-14-3-2-6-25-14;3-2(4,5)1(6)7/h2-3,6-8,15-17H,4-5,9-11H2,1H3,(H,21,23);(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 472.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155826122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).