cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid

C20H24F3N3O5 — CID 155864754

IUPACcyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2C(=O)OC2CCCC2)N1Cc1cccnc1
InChIInChI=1S/C18H23N3O3.C2HF3O2/c22-17-10-16-15(21(17)12-13-4-3-8-19-11-13)7-9-20(16)18(23)24-14-5-1-2-6-14;3-2(4,5)1(6)7/h3-4,8,11,14-16H,1-2,5-7,9-10,12H2;(H,6,7)/t15-,16-;/m0./s1
InChIKeyGXQHSBNZSACDDW-MOGJOVFKSA-N
MW443.42 g/mol
LogP2.97
Rot. Bonds3

About cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid

cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155864754) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155864754
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Namecyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2C(=O)OC2CCCC2)N1Cc1cccnc1
InChIInChI=1S/C18H23N3O3.C2HF3O2/c22-17-10-16-15(21(17)12-13-4-3-8-19-11-13)7-9-20(16)18(23)24-14-5-1-2-6-14;3-2(4,5)1(6)7/h3-4,8,11,14-16H,1-2,5-7,9-10,12H2;(H,6,7)/t15-,16-;/m0./s1
InChIKeyGXQHSBNZSACDDW-MOGJOVFKSA-N
XLogP2.97
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-1-(3-methylfuran-2-carbonyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155856201
(3aS,7aS)-1-(oxolane-2-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127022065
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825960
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107
(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
(3aS,6aS)-4-(pyridin-3-ylmethyl)-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685692
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155823764
(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
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(3aS,6aR)-1-(furan-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021618

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid (CID 155864754) is cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2C(=O)OC2CCCC2)N1Cc1cccnc1.
What is the InChIKey of cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GXQHSBNZSACDDW-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H23N3O3.C2HF3O2/c22-17-10-16-15(21(17)12-13-4-3-8-19-11-13)7-9-20(16)18(23)24-14-5-1-2-6-14;3-2(4,5)1(6)7/h3-4,8,11,14-16H,1-2,5-7,9-10,12H2;(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid?
cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).