(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

C18H24F3N3O4S — CID 155842112

IUPAC(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
SMILESCN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-17(2)9-10-18-13-7-8-19(12(13)5-6-15(18)20)16(21)14-4-3-11-22-14;3-2(4,5)1(6)7/h3-4,11-13H,5-10H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyIIQWVPIVPDRWPW-OJERSXHUSA-N
MW435.47 g/mol
LogP2.15
Rot. Bonds4

About (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

(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 (PubChem CID 155842112) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155842112
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name(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
SMILESCN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-17(2)9-10-18-13-7-8-19(12(13)5-6-15(18)20)16(21)14-4-3-11-22-14;3-2(4,5)1(6)7/h3-4,11-13H,5-10H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyIIQWVPIVPDRWPW-OJERSXHUSA-N
XLogP2.15
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(thiophene-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379218
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824944
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824942
1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
CID 118743253
(3aS,6aR)-4-pyridin-3-yl-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155835461
(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
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155826023
(3aS,7aS)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155862590
(3aR,7aR)-4-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155861682
(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124795820
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42451313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is IIQWVPIVPDRWPW-OJERSXHUSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-17(2)9-10-18-13-7-8-19(12(13)5-6-15(18)20)16(21)14-4-3-11-22-14;3-2(4,5)1(6)7/h3-4,11-13H,5-10H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 435.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155842112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).