(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C20H26F3N3O4S — CID 155825862

IUPAC(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-13-5-11-24-17(13)18(23)21-8-4-14-15(21)12-16(22)20(14)10-9-19-6-2-3-7-19;3-2(4,5)1(6)7/h5,11,14-15H,2-4,6-10,12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFXBITPQZTDCFKW-LIOBNPLQSA-N
MW461.51 g/mol
LogP2.60
Rot. Bonds4

About (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155825862) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155825862
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-13-5-11-24-17(13)18(23)21-8-4-14-15(21)12-16(22)20(14)10-9-19-6-2-3-7-19;3-2(4,5)1(6)7/h5,11,14-15H,2-4,6-10,12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFXBITPQZTDCFKW-LIOBNPLQSA-N
XLogP2.60
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386371
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863139
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(thiophene-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842112
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
CID 97458979
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865800
(3-methylthiophen-2-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 53193426
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835280
(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155865335
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155853764
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155849076
(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386335

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155825862) is (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is FXBITPQZTDCFKW-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H25N3O2S.C2HF3O2/c1-13-5-11-24-17(13)18(23)21-8-4-14-15(21)12-16(22)20(14)10-9-19-6-2-3-7-19;3-2(4,5)1(6)7/h5,11,14-15H,2-4,6-10,12H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).