(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 127021798

IUPAC(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-3-4-13(21-12)11-17-8-7-15-14(17)5-6-16(19)18(15)9-10-20-2;3-2(4,5)1(6)7/h3-4,14-15H,5-11H2,1-2H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyBIUCAMBRKGRKHR-CTHHTMFSSA-N
MW422.47 g/mol
LogP2.90
Rot. Bonds5

About (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 127021798) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID127021798
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-3-4-13(21-12)11-17-8-7-15-14(17)5-6-16(19)18(15)9-10-20-2;3-2(4,5)1(6)7/h3-4,14-15H,5-11H2,1-2H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyBIUCAMBRKGRKHR-CTHHTMFSSA-N
XLogP2.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 127021798) is (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is BIUCAMBRKGRKHR-CTHHTMFSSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-12-3-4-13(21-12)11-17-8-7-15-14(17)5-6-16(19)18(15)9-10-20-2;3-2(4,5)1(6)7/h3-4,14-15H,5-11H2,1-2H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).